NPASS Compound

Natural Product: NPC72260

Natural Product ID	NPC72260
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Digitoxin
IUPAC Name	3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Synonyms	Crystodigin; Digimerck; Digitoxin; Digitoxoside; Nativelle Digitaline
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL254219
PubChem CID	441207
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000258] Steroids and steroid derivatives [CHEMONTID:0001125] Steroid lactones [CHEMONTID:0001555] Cardenolides and derivatives [CHEMONTID:0001559] Cardenolide glycosides and derivatives

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

Chemical Representations

RDKit 3D 118125 0 0 0 0 0 0 0 0999 V2000 11.4200 2.9905 3.7691 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4374 2.3124 3.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6043 1.4973 4.0351 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6673 0.9464 3.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9555 1.4706 1.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0018 2.2705 1.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2084 1.1678 0.5675 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8833 1.8033 -0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4922 0.9601 -1.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8597 -0.3047 -1.2844 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2048 -0.2888 0.1757 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6652 -0.7520 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3862 -1.1782 1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3825 -2.0404 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5877 -1.0696 -0.5531 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4242 -0.4314 -1.6278 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7271 0.8451 -2.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2443 0.7609 -1.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7002 -0.6355 -1.9858 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3662 -1.6978 -1.2142 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8778 -2.7850 -2.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5876 -2.3779 -0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0906 -2.3276 -0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7458 -0.8721 -0.5479 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2185 -0.5490 -1.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4434 -0.5457 -0.2894 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2369 0.3296 0.7350 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4044 1.5851 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8190 1.7204 0.6995 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8201 2.0685 2.0414 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5848 0.4291 0.5407 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7950 -0.6928 1.1399 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6205 -0.2519 1.6662 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6139 -1.8424 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8015 0.5378 1.2119 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8825 0.3423 0.3448 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6035 -0.8988 0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9689 -1.0330 0.1707 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8064 -1.1886 -1.2012 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6718 0.3070 0.4311 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8647 1.3551 -0.2607 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6556 1.4815 0.3961 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5310 2.6955 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9758 0.2236 0.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8707 0.3704 1.0421 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.7251 1.6087 0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3518 1.3845 -0.5992 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.1808 2.4680 -0.8457 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2172 0.1517 -0.4794 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.5172 -0.9992 0.1590 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.7164 -0.6907 1.2224 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7936 -1.7954 -0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4317 0.4711 0.1436 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5640 -1.3803 -1.8539 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6664 1.3731 3.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6520 -0.1541 3.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5180 2.8490 1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1819 1.5957 0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9886 1.8478 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5434 2.8684 -0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8388 1.5396 -2.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4106 0.7539 -2.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2524 -0.4689 -0.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1044 -0.4006 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6231 -1.8596 0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7771 -0.5617 1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0103 -1.8442 1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7493 -2.5354 1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9855 -2.7566 -0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -0.2879 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3226 -1.1143 -2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7736 0.9772 -3.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0850 1.7463 -1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9978 1.1249 -0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6957 1.4352 -2.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -0.7643 -3.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9212 -3.0451 -2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 -2.4484 -3.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2483 -3.7017 -2.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8770 -3.4464 -0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8089 -1.9339 0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6516 -2.7446 0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8088 -2.9573 -1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3825 -0.3045 0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9149 0.4617 -2.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 -1.3446 -2.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1763 0.6512 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4666 1.4793 -0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1537 2.4755 0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2931 2.5542 0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6972 1.8979 2.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7711 0.2045 -0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3991 -1.0872 2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7159 -2.4190 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5962 -1.4846 -0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4796 -2.5470 0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4500 0.1498 -0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9939 -1.7711 0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7303 -0.8954 1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5013 -1.8597 0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8677 -1.4457 -1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6059 0.4798 1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6748 1.0170 -1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6482 3.1931 0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8980 3.3496 -0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5088 2.6145 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3081 0.5223 1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1660 2.5412 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5773 1.5799 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5515 1.2534 -1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8145 3.2775 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4859 -0.1510 -1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3181 -1.6972 0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1899 -2.6277 -0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5080 -2.2791 -1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1640 -1.1157 -1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3738 1.4075 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1464 -1.0925 -2.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 6 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 6 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 31 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 41 42 1 0 41 43 1 0 40 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 50 51 1 0 50 52 1 0 49 53 1 0 10 54 1 6 6 2 1 0 11 7 1 0 20 15 1 0 33 27 1 0 42 36 1 0 51 45 1 0 16 10 1 0 25 19 1 0 4 55 1 0 4 56 1 0 6 57 1 0 7 58 1 1 8 59 1 0 8 60 1 0 9 61 1 0 9 62 1 0 12 63 1 0 12 64 1 0 12 65 1 0 13 66 1 0 13 67 1 0 14 68 1 0 14 69 1 0 15 70 1 1 16 71 1 6 17 72 1 0 17 73 1 0 18 74 1 0 18 75 1 0 19 76 1 6 21 77 1 0 21 78 1 0 21 79 1 0 22 80 1 0 22 81 1 0 23 82 1 0 23 83 1 0 24 84 1 1 25 85 1 0 25 86 1 0 27 87 1 1 28 88 1 0 28 89 1 0 29 90 1 6 30 91 1 0 31 92 1 6 32 93 1 1 34 94 1 0 34 95 1 0 34 96 1 0 36 97 1 6 37 98 1 0 37 99 1 0 38100 1 1 39101 1 0 40102 1 1 41103 1 6 43104 1 0 43105 1 0 43106 1 0 45107 1 1 46108 1 0 46109 1 0 47110 1 6 48111 1 0 49112 1 6 50113 1 1 52114 1 0 52115 1 0 52116 1 0 53117 1 0 54118 1 0 M END

Standard InCHIKey	WDJUZGPOPHTGOT-XUDUSOBPSA-N
Standard InCHI	InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1
SMILES	O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	764.43	Volume:	758.24 ? Van der Waals volume.
Dense:	1.008	LogP:	2.132 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.849 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.312 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	7.0	Rigid Bonds:	44.0
TPSA:	182.83 ? Topological Polar Surface Area.	H-Bond Acceptor:	13.0
H-Bond Donor:	5.0	Rings:	8.0
Heavy Atoms:	13.0

MedChem Properties

QED Drug-Likeness Score:	0.188	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	5.984	Fsp³:	0.927
MCE-18:	147.443 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected	GSK Rule:	Accepted
Golden Triangle Rule:	Accepted	BMS Rule:	0
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.86	Fluc inhibitor:	0.002 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.014 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.0 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.249	Promiscuous compounds:	0.676

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.645	MDCK Permeability:	-5.239
Pgp-inhibitor:	0.045	Pgp-substrate:	0.984
PAMPA:	1.0 ? The experimental data for Peff was logarithmically transformed (logPeff). Molecules with log Peff values below 2.0 were classified as low-permeability (Category 0), while those with log Peff values exceeding 2.5 were classified as high-permeability (Category 1).	Human Intestinal Absorption (HIA):	0.001
20% Bioavailability (F20%):	0.175	30% Bioavailability (F30%):	0.06
50% Bioavailability (F50%):	0.891

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.925
Plasma Protein Binding (PPB):	61.657%	Volume Distribution (VD):	-0.575
Fu:	32.45% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.995
OATP1B3 inhibitor:	0.571	BCRP inhibitor:	0.032
BSEP inhibitor:	0.98

ADMET: Metabolism

CYP1A2-inhibitor:	0.015	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.697	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	1.0	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.913
HLM stability:	0.273 ? Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):

1.946

Half-life (T1/2):

4.383

ADMET: Toxicity

hERG Blockers:	0.137	hERG Blockers (10um):	0.868
Human Hepatotoxicity (H-HT):	0.591	Drug-induced Liver Injury (DILI):	0.998
AMES Toxicity:	0.992	Rat Oral Acute Toxicity:	0.998
Maximum Recommended Daily Dose:	1.0	Skin Sensitization:	1.0
Carcinogencity:	0.883	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.999
Drug-induced Neurotoxicity:	0.018	Ototoxicity:	0.967
Hematotoxicity:	0.938	Drug-induced Nephrotoxicity:	0.989
Genotoxicity:	1.0	RPMI-8226 Immunitoxicity:	0.937
A549 Cytotoxicity:	0.987	Hek293 Cytotoxicity:	0.995
BCF:	0.529 ? Bioconcentration factors are used for considering secondary poisoning potential and assessing risks to human health via the food chain. The unit is -log10[(mg/L)/(1000*MW)].	IGC50:	3.288 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.879 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.054 ? 96 hour fathead minnow LC50. The unit of LC50FM is -log10[(mg/L)/(1000*MW)].

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO4443	Digitalis purpurea	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1007/s00253-012-4489-y]
NPO17774	Hemerocallis fulva	Species	Xanthorrhoeaceae	Eukaryota	Flowers	n.a.	n.a.	DOI[10.1016/j.lwt.2014.11.023]
NPO22245	Digitalis lanata	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/S0176-1617(89)80112-9]
NPO4443	Digitalis purpurea	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1093/oxfordjournals.pcp.a076462]
NPO11021	Moringa oleifera	Species	Moringaceae	Eukaryota	n.a.	leaf	n.a.	PMID[24024688]
NPO2345	Coriandrum sativum	Species	Apiaceae	Eukaryota	n.a.	leaf	n.a.	PMID[25340465]
NPO2345	Coriandrum sativum	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25340465]
NPO2345	Coriandrum sativum	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25577087]
NPO2345	Coriandrum sativum	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[30827604]
NPO2345	Coriandrum sativum	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37331322]
NPO11021	Moringa oleifera	Species	Moringaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38194794]
NPO11021	Moringa oleifera	Species	Moringaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38195615]
NPO11021	Moringa oleifera	Species	Moringaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38681233]
NPO2345	Coriandrum sativum	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38719900]
NPO11021	Moringa oleifera	Species	Moringaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38731845]
NPO11021	Moringa oleifera	Species	Moringaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39553766]
NPO11021	Moringa oleifera	Species	Moringaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39723058]
NPO11021	Moringa oleifera	Species	Moringaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[7798960]
NPO4443	Digitalis purpurea	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[9834166]
NPO2345	Coriandrum sativum	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[Article]
NPO12474	Cordyline fruticosa	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1551	Luffa aegyptiaca	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18180	Erysimum repandum	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13401	Phoenix canariensis	Species	Arecaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4443	Digitalis purpurea	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO27168	Atropa belladona	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18930	Rubus coreanus	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11021	Moringa oleifera	Species	Moringaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22245	Digitalis lanata	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2345	Coriandrum sativum	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2345	Coriandrum sativum	Species	Apiaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO1551	Luffa aegyptiaca	Species	Cucurbitaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO11021	Moringa oleifera	Species	Moringaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO11021	Moringa oleifera	Species	Moringaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO2345	Coriandrum sativum	Species	Apiaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO2345	Coriandrum sativum	Species	Apiaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO1551	Luffa aegyptiaca	Species	Cucurbitaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO11021	Moringa oleifera	Species	Moringaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO1551	Luffa aegyptiaca	Species	Cucurbitaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO11021	Moringa oleifera	Species	Moringaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO11021	Moringa oleifera	Species	Moringaceae	Eukaryota	Shoot	n.a.	n.a.	Database[FooDB]
NPO2345	Coriandrum sativum	Species	Apiaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO1551	Luffa aegyptiaca	Species	Cucurbitaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO2345	Coriandrum sativum	Species	Apiaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO13401	Phoenix canariensis	Species	Arecaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO2345	Coriandrum sativum	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4443	Digitalis purpurea	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17774	Hemerocallis fulva	Species	Xanthorrhoeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO22245	Digitalis lanata	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO19015	Begonia glabra	Species	Begoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO2345	Coriandrum sativum	Species	Apiaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO13401	Phoenix canariensis	Species	Arecaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22245	Digitalis lanata	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO2345	Coriandrum sativum	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4443	Digitalis purpurea	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1551	Luffa aegyptiaca	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19015	Begonia glabra	Species	Begoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17774	Hemerocallis fulva	Species	Xanthorrhoeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19015	Begonia glabra	Species	Begoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO4443	Digitalis purpurea	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO17774	Hemerocallis fulva	Species	Xanthorrhoeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO2345	Coriandrum sativum	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO22245	Digitalis lanata	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO18930	Rubus coreanus	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO17774	Hemerocallis fulva	Species	Xanthorrhoeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO1551	Luffa aegyptiaca	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO22245	Digitalis lanata	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO4443	Digitalis purpurea	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO11021	Moringa oleifera	Species	Moringaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2345	Coriandrum sativum	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18930	Rubus coreanus	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1551	Luffa aegyptiaca	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17774	Hemerocallis fulva	Species	Xanthorrhoeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17635	Aria arguta	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22245	Digitalis lanata	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18180	Erysimum repandum	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4443	Digitalis purpurea	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19015	Begonia glabra	Species	Begoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13401	Phoenix canariensis	Species	Arecaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12474	Cordyline fruticosa	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19441	Strychnos splendens	Species	Loganiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19175	Iguana iguana	Species	Iguanidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19093	Streptomyces aburaviensis	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO27168	Atropa belladona	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	Organism Name	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference
NPO11021	Moringa oleifera	n.a.	n.a.	0.47	n.a.	n.a.	%	PMID[38195615]
NPO2345	Coriandrum sativum	Methanol extract	Seeds	3.01	n.a.	n.a.	%	PMID[37331322]

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Activity Type	# Activity
Potency	150
Log K'	1
Log B/F	2
Binding	1
IC50	49
Activity	9
Inhibition	11
AC50	35
Kd	2
IC50 ratio	4
Relative Ki	1
Ki	2
Ratio IC50	1
GI50	61
EC50	1
Hit score	1
IC50 relative	1
CC50	3
Ratio CC50/EC50	1
Survival	3
ALT	6
ALB	6
ALP	6
AST	6
BUN	6
CO2	6
CHLORIDE	6
CHOL	6
CK	6
CREAT	6
GLUC	6
LDH	6
LIPASE	6
PHOS	6
POTASSIUM	6
SODIUM	6
BILI	6
PROT	6
URATE	6
BASO	6
EOS	6
LYM	6
MONO	6
NEUTSG	6
BASOLE	6
EOSLE	6
RBC	6
HCT	6
HGB	6
WBC	6
LYMLE	6
MCH	6
MCHC	6
MCV	6
MONOLE	6
NEUTLE	6
RBCNUC	6
PLAT	6
Delta F75	1

Activity Type	# Activity
Individual protein	100
Cell line	103
Organism	243
Protein complex	2
Nucleic acid	2
Single protein	2
Others	111
Non-molecular	5

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT153	Individual protein	Androgen Receptor	Homo sapiens	Potency	n.a.	425.3	nM	PubChem BioAssay data set
NPT153	Individual protein	Androgen Receptor	Homo sapiens	Potency	n.a.	1883.4	nM	PubChem BioAssay data set
NPT153	Individual protein	Androgen Receptor	Homo sapiens	Potency	n.a.	123.8	nM	PubChem BioAssay data set
NPT153	Individual protein	Androgen Receptor	Homo sapiens	Potency	n.a.	122.7	nM	PubChem BioAssay data set
NPT152	Individual protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	595.5	nM	PubChem BioAssay data set
NPT152	Individual protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	173.4	nM	PubChem BioAssay data set
NPT106	Individual protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency	n.a.	105.9	nM	PubChem BioAssay data set
NPT153	Individual protein	Androgen Receptor	Homo sapiens	Potency	n.a.	24.7	nM	PubChem BioAssay data set
NPT153	Individual protein	Androgen Receptor	Homo sapiens	Potency	n.a.	42.5	nM	PubChem BioAssay data set
NPT153	Individual protein	Androgen Receptor	Homo sapiens	Potency	n.a.	154.5	nM	PubChem BioAssay data set
NPT153	Individual protein	Androgen Receptor	Homo sapiens	Potency	n.a.	266	nM	PubChem BioAssay data set
NPT106	Individual protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency	n.a.	595.5	nM	PubChem BioAssay data set
NPT106	Individual protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency	n.a.	277.2	nM	PubChem BioAssay data set
NPT163	Individual protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	Potency	n.a.	84.9	nM	PubChem BioAssay data set
NPT163	Individual protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	Potency	n.a.	12.4	nM	PubChem BioAssay data set
NPT152	Individual protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	16.4	nM	PubChem BioAssay data set
NPT108	Individual protein	Estrogen receptor alpha	Homo sapiens	Potency	n.a.	112.2	nM	PubChem BioAssay data set
NPT153	Individual protein	Androgen Receptor	Homo sapiens	Potency	n.a.	50.1	nM	PubChem BioAssay data set
NPT106	Individual protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency	n.a.	316.2	nM	PubChem BioAssay data set
NPT108	Individual protein	Estrogen receptor alpha	Homo sapiens	Potency	n.a.	2238.7	nM	PubChem BioAssay data set
NPT106	Individual protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency	n.a.	251.2	nM	PubChem BioAssay data set
NPT154	Individual protein	Mothers against decapentaplegic homolog 3	Homo sapiens	Potency	n.a.	1258.9	nM	PubChem BioAssay data set
NPT198	Individual protein	Vitamin D receptor	Homo sapiens	Potency	n.a.	562.3	nM	PubChem BioAssay data set
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	Potency	n.a.	354.8	nM	PubChem BioAssay data set
NPT10	Individual protein	Geminin	Homo sapiens	Potency	n.a.	66.8	nM	PubChem BioAssay data set
NPT10	Individual protein	Geminin	Homo sapiens	Potency	n.a.	65.1	nM	PubChem BioAssay data set
NPT152	Individual protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	544.8	nM	PubChem BioAssay data set
NPT10	Individual protein	Geminin	Homo sapiens	Potency	n.a.	206.0	nM	PubChem BioAssay data set
NPT10	Individual protein	Geminin	Homo sapiens	Potency	n.a.	1059.3	nM	PubChem BioAssay data set
NPT1249	Individual protein	Canalicular multispecific organic anion transporter 2	Homo sapiens	IC50	>	133000.0	nM	PMID[23956101]
NPT1028	Individual protein	Multidrug resistance-associated protein 4	Homo sapiens	IC50	>	133000.0	nM	PMID[23956101]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT246	Individual protein	Dopamine transporter	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT2769	Individual protein	Thromboxane A2 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT228	Individual protein	Norepinephrine transporter	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT291	Individual protein	Serotonin 2b (5-HT2b) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT261	Individual protein	Monoamine oxidase A	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT222	Individual protein	Alpha-2a adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT242	Individual protein	Dopamine D1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT153	Individual protein	Androgen Receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT262	Individual protein	Muscarinic acetylcholine receptor M1	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1788	Individual protein	Alpha-1a adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT263	Individual protein	Muscarinic acetylcholine receptor M2	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT30	Individual protein	Cyclooxygenase-1	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT244	Individual protein	Dopamine D3 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT2761	Individual protein	Phosphodiesterase 4A	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT295	Individual protein	Serotonin transporter	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT108	Individual protein	Estrogen receptor alpha	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT204	Individual protein	Acetylcholinesterase	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT218	Individual protein	Adenosine A3 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1478	Individual protein	Vascular endothelial growth factor receptor 2	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT483	Individual protein	Prelamin-A/C	Homo sapiens	Potency	=	1122.0	nM	PubChem BioAssay data set
NPT483	Individual protein	Prelamin-A/C	Homo sapiens	Potency	=	707.9	nM	PubChem BioAssay data set
NPT537	Individual protein	Ras-related protein Rab-9A	Homo sapiens	Potency	=	223.9	nM	PubChem BioAssay data set
NPT531	Individual protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	1584.9	nM	PubChem BioAssay data set
NPT531	Individual protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	1122.0	nM	PubChem BioAssay data set
NPT531	Individual protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	2511.9	nM	PubChem BioAssay data set
NPT540	Individual protein	Bile acid receptor FXR	Homo sapiens	Potency	n.a.	446.7	nM	PubChem BioAssay data set
NPT72	Individual protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	66.85	%	PMID[23571415]
NPT713	Individual protein	Bile salt export pump	Homo sapiens	IC50	<	10000.0	nM	PMID[22961681]
NPT713	Individual protein	Bile salt export pump	Homo sapiens	IC50	=	31000.0	nM	PMID[23956101]
NPT987	Individual protein	Histamine H3 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT3811	Individual protein	Sodium/potassium-transporting ATPase alpha-1 chain	Canis lupus familiaris	IC50	=	8.0	nM	PMID[9154966]
NPT791	Individual protein	Cruzipain	Trypanosoma cruzi	Potency	=	1995.3	nM	PubChem BioAssay data set
NPT791	Individual protein	Cruzipain	Trypanosoma cruzi	Potency	=	3981.1	nM	PubChem BioAssay data set
NPT791	Individual protein	Cruzipain	Trypanosoma cruzi	Potency	=	2818.4	nM	PubChem BioAssay data set
NPT538	Individual protein	Niemann-Pick C1 protein	Homo sapiens	Potency	=	251.2	nM	PubChem BioAssay data set
NPT99	Individual protein	Peroxisome proliferator-activated receptor gamma	Homo sapiens	Potency	n.a.	316.2	nM	PubChem BioAssay data set
NPT67	Individual protein	Cholinesterase	Equus caballus	Inhibition	=	-0.78	%	PMID[23062825]
NPT73	Individual protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	56.48	%	PMID[23571415]
NPT612	Individual protein	Canalicular multispecific organic anion transporter 1	Homo sapiens	IC50	>	133000.0	nM	PMID[23956101]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	16.02	%	DOI[10.6019/CHEMBL4495564]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	23.91	%	DOI[10.6019/CHEMBL4495564]
NPT542	Individual protein	Progesterone receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT98	Individual protein	HERG	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT51	Individual protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	14125.4	nM	PubChem BioAssay data set
NPT51	Individual protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	7079.5	nM	PubChem BioAssay data set
NPT37	Individual protein	Signal transducer and activator of transcription 1-alpha/beta	Homo sapiens	IC50	>	55700.0	nM	PubChem BioAssay data set
NPT46	Individual protein	Thyroid hormone receptor beta-1	Homo sapiens	Potency	n.a.	70.8	nM	PubChem BioAssay data set
NPT445	Individual protein	Peripheral myelin protein 22	Rattus norvegicus	Potency	n.a.	10181.5	nM	PubChem BioAssay data set
NPT752	Individual protein	Solute carrier organic anion transporter family member 1A1	Rattus norvegicus	Activity	=	29.0	%	PMID[8786566]
NPT66	Individual protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	-1.83	%	PMID[23062825]
NPT861	Individual protein	Isocitrate dehydrogenase [NADP] cytoplasmic	Homo sapiens	Potency	n.a.	206.0	nM	PubChem BioAssay data set
NPT5104	Individual protein	Phosphodiesterase 3A	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT92	Individual protein	Serotonin 1a (5-HT1a) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT74	Individual protein	Proto-oncogene c-JUN	Homo sapiens	Potency	n.a.	301.1	nM	PubChem BioAssay data set
NPT74	Individual protein	Proto-oncogene c-JUN	Homo sapiens	Potency	n.a.	155.9	nM	PubChem BioAssay data set
NPT604	Individual protein	Serum albumin	Homo sapiens	Log K'	=	0.13	n.a.	PMID[11728183]
NPT604	Individual protein	Serum albumin	Homo sapiens	Log B/F	=	3.222	n.a.	PMID[7381857]
NPT604	Individual protein	Serum albumin	Homo sapiens	Binding	=	96.6	%	PMID[10821711]
NPT2890	Protein complex	Sodium/potassium-transporting ATPase	Homo sapiens	IC50	=	8.0	nM	PMID[8421289]
NPT536	Nucleic acid	microRNA 21	Homo sapiens	Potency	=	104.0	nM	PubChem BioAssay data set
NPT38	Individual protein	Signal transducer and activator of transcription 3	Homo sapiens	IC50	=	700.0	nM	PubChem BioAssay data set
NPT539	Individual protein	Cellular tumor antigen p53	Homo sapiens	Potency	=	31.6	nM	PubChem BioAssay data set
NPT64	Individual protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency	n.a.	145.8	nM	PubChem BioAssay data set
NPT546	Individual protein	Retinoid X receptor alpha	Homo sapiens	Potency	n.a.	22.4	nM	PubChem BioAssay data set
NPT546	Individual protein	Retinoid X receptor alpha	Homo sapiens	Potency	n.a.	25.1	nM	PubChem BioAssay data set
NPT3812	Individual protein	Solute carrier organic anion transporter family member 4C1	Homo sapiens	IC50	=	120.0	nM	PMID[14993604]
NPT670	Individual protein	Thrombin	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT398	Cell line	UACC-62	Homo sapiens	IC50	=	33.5	nM	PMID[16309315]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	10.2	nM	PMID[16309315]
NPT384	Cell line	TK-10	Homo sapiens	IC50	=	3.2	nM	PMID[16309315]
NPT111	Cell line	K562	Homo sapiens	IC50	=	6.4	nM	PMID[16309315]
NPT384	Cell line	TK-10	Homo sapiens	Activity	=	52.1	%	PMID[16309315]
NPT384	Cell line	TK-10	Homo sapiens	Activity	=	41.3	%	PMID[16309315]
NPT384	Cell line	TK-10	Homo sapiens	Activity	=	6.6	%	PMID[16309315]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	440.0	nM	PMID[16309329]
NPT90	Cell line	DU-145	Homo sapiens	IC50	=	440.0	nM	PMID[16309329]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	440.0	nM	PMID[16309329]
NPT395	Cell line	SF-268	Homo sapiens	IC50	=	440.0	nM	PMID[16309329]
NPT146	Cell line	SK-OV-3	Homo sapiens	IC50	=	440.0	nM	PMID[16309329]
NPT397	Cell line	NCI-H460	Homo sapiens	IC50	=	440.0	nM	PMID[16309329]
NPT81	Cell line	A549	Homo sapiens	IC50	=	440.0	nM	PMID[16309329]
NPT378	Cell line	NCI/ADR-RES	Homo sapiens	IC50	=	440.0	nM	PMID[16309329]
NPT139	Cell line	HT-29	Homo sapiens	Activity	=	2.91	n.a.	PMID[19894733]
NPT393	Cell line	HCT-116	Homo sapiens	Activity	=	2.74	n.a.	PMID[19894733]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	740.0	nM	PMID[19894733]
NPT139	Cell line	HT-29	Homo sapiens	IC50	=	4070.0	nM	PMID[19894733]
NPT397	Cell line	NCI-H460	Homo sapiens	IC50	=	357.0	nM	PMID[21643465]
NPT397	Cell line	NCI-H460	Homo sapiens	GI50	=	10.7	nM	PMID[21643465]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	20.0	nM	PMID[21421322]
NPT71	Cell line	HEK293	Homo sapiens	Potency	n.a.	206.0	nM	PubChem BioAssay data set
NPT368	Cell line	SN12C	Homo sapiens	GI50	n.a.	10.0	nM	PubChem BioAssay data set
NPT367	Cell line	MDA-N	Homo sapiens	GI50	n.a.	25.59	nM	PubChem BioAssay data set
NPT370	Cell line	NCI-H23	Homo sapiens	GI50	n.a.	18.54	nM	PubChem BioAssay data set
NPT371	Cell line	UO-31	Homo sapiens	GI50	n.a.	41.4	nM	PubChem BioAssay data set
NPT369	Cell line	ACHN	Homo sapiens	GI50	n.a.	14.96	nM	PubChem BioAssay data set
NPT116	Cell line	HL-60	Homo sapiens	GI50	n.a.	21.23	nM	PubChem BioAssay data set
NPT372	Cell line	HOP-92	Homo sapiens	GI50	n.a.	42.17	nM	PubChem BioAssay data set
NPT90	Cell line	DU-145	Homo sapiens	GI50	n.a.	21.18	nM	PubChem BioAssay data set
NPT374	Cell line	SF-539	Homo sapiens	GI50	n.a.	12.33	nM	PubChem BioAssay data set
NPT375	Cell line	Malme-3M	Homo sapiens	GI50	n.a.	27.99	nM	PubChem BioAssay data set
NPT373	Cell line	SK-MEL-5	Homo sapiens	GI50	n.a.	21.23	nM	PubChem BioAssay data set
NPT376	Cell line	A498	Homo sapiens	GI50	n.a.	47.86	nM	PubChem BioAssay data set
NPT111	Cell line	K562	Homo sapiens	GI50	n.a.	24.55	nM	PubChem BioAssay data set
NPT377	Cell line	OVCAR-3	Homo sapiens	GI50	n.a.	17.22	nM	PubChem BioAssay data set
NPT112	Cell line	MOLT-4	Homo sapiens	GI50	n.a.	64.86	nM	PubChem BioAssay data set
NPT379	Cell line	HOP-62	Homo sapiens	GI50	n.a.	19.95	nM	PubChem BioAssay data set
NPT380	Cell line	U-251	Homo sapiens	GI50	n.a.	33.96	nM	PubChem BioAssay data set
NPT378	Cell line	NCI/ADR-RES	Homo sapiens	GI50	n.a.	28.31	nM	PubChem BioAssay data set
NPT382	Cell line	OVCAR-5	Homo sapiens	GI50	n.a.	54.33	nM	PubChem BioAssay data set
NPT381	Cell line	OVCAR-8	Homo sapiens	GI50	n.a.	38.9	nM	PubChem BioAssay data set
NPT383	Cell line	SNB-19	Homo sapiens	GI50	n.a.	74.99	nM	PubChem BioAssay data set
NPT82	Cell line	MDA-MB-231	Homo sapiens	GI50	n.a.	129.12	nM	PubChem BioAssay data set
NPT385	Cell line	SR	Homo sapiens	GI50	n.a.	33.81	nM	PubChem BioAssay data set
NPT323	Cell line	SW-620	Homo sapiens	GI50	n.a.	29.58	nM	PubChem BioAssay data set
NPT384	Cell line	TK-10	Homo sapiens	GI50	n.a.	25.18	nM	PubChem BioAssay data set
NPT455	Cell line	NCI-H522	Homo sapiens	GI50	n.a.	10.0	nM	PubChem BioAssay data set
NPT387	Cell line	M14	Homo sapiens	GI50	n.a.	60.26	nM	PubChem BioAssay data set
NPT386	Cell line	KM12	Homo sapiens	GI50	n.a.	55.34	nM	PubChem BioAssay data set
NPT389	Cell line	RPMI-8226	Homo sapiens	GI50	n.a.	29.17	nM	PubChem BioAssay data set
NPT388	Cell line	NCI-H322M	Homo sapiens	GI50	n.a.	38.28	nM	PubChem BioAssay data set
NPT456	Cell line	OVCAR-4	Homo sapiens	GI50	n.a.	19.91	nM	PubChem BioAssay data set
NPT457	Cell line	BT-549	Homo sapiens	GI50	n.a.	18.88	nM	PubChem BioAssay data set
NPT390	Cell line	LOX IMVI	Homo sapiens	GI50	n.a.	21.53	nM	PubChem BioAssay data set
NPT147	Cell line	SK-MEL-2	Homo sapiens	GI50	n.a.	64.12	nM	PubChem BioAssay data set
NPT81	Cell line	A549	Homo sapiens	GI50	n.a.	15.7	nM	PubChem BioAssay data set
NPT391	Cell line	HCC 2998	Homo sapiens	GI50	n.a.	170.61	nM	PubChem BioAssay data set
NPT392	Cell line	SNB-75	Homo sapiens	GI50	n.a.	67.61	nM	PubChem BioAssay data set
NPT148	Cell line	HCT-15	Homo sapiens	GI50	n.a.	30.48	nM	PubChem BioAssay data set
NPT395	Cell line	SF-268	Homo sapiens	GI50	n.a.	24.1	nM	PubChem BioAssay data set
NPT393	Cell line	HCT-116	Homo sapiens	GI50	n.a.	16.48	nM	PubChem BioAssay data set
NPT394	Cell line	EKVX	Homo sapiens	GI50	n.a.	28.58	nM	PubChem BioAssay data set
NPT83	Cell line	MCF7	Homo sapiens	GI50	n.a.	41.3	nM	PubChem BioAssay data set
NPT306	Cell line	PC-3	Homo sapiens	GI50	n.a.	33.04	nM	PubChem BioAssay data set
NPT146	Cell line	SK-OV-3	Homo sapiens	GI50	n.a.	44.98	nM	PubChem BioAssay data set
NPT396	Cell line	T47D	Homo sapiens	GI50	n.a.	48.87	nM	PubChem BioAssay data set
NPT397	Cell line	NCI-H460	Homo sapiens	GI50	n.a.	17.22	nM	PubChem BioAssay data set
NPT398	Cell line	UACC-62	Homo sapiens	GI50	n.a.	57.94	nM	PubChem BioAssay data set
NPT400	Cell line	MDA-MB-435	Homo sapiens	GI50	n.a.	48.53	nM	PubChem BioAssay data set
NPT308	Cell line	CAKI-1	Homo sapiens	GI50	n.a.	18.41	nM	PubChem BioAssay data set
NPT458	Cell line	IGROV-1	Homo sapiens	GI50	n.a.	36.48	nM	PubChem BioAssay data set
NPT399	Cell line	SF-295	Homo sapiens	GI50	n.a.	25.82	nM	PubChem BioAssay data set
NPT402	Cell line	Hs-578T	Homo sapiens	GI50	n.a.	37.76	nM	PubChem BioAssay data set
NPT403	Cell line	UACC-257	Homo sapiens	GI50	n.a.	58.21	nM	PubChem BioAssay data set
NPT401	Cell line	786-0	Homo sapiens	GI50	n.a.	26.61	nM	PubChem BioAssay data set
NPT404	Cell line	CCRF-CEM	Homo sapiens	GI50	n.a.	19.86	nM	PubChem BioAssay data set
NPT405	Cell line	NCI-H226	Homo sapiens	GI50	n.a.	63.53	nM	PubChem BioAssay data set
NPT170	Cell line	SK-MEL-28	Homo sapiens	GI50	n.a.	92.04	nM	PubChem BioAssay data set
NPT139	Cell line	HT-29	Homo sapiens	GI50	n.a.	33.81	nM	PubChem BioAssay data set
NPT407	Cell line	COLO 205	Homo sapiens	GI50	n.a.	50.12	nM	PubChem BioAssay data set
NPT406	Cell line	RXF 393	Homo sapiens	GI50	n.a.	17.54	nM	PubChem BioAssay data set
NPT859	Cell line	HFF	Homo sapiens	Inhibition	=	50.0	%	PMID[24900847]
NPT377	Cell line	OVCAR-3	Homo sapiens	IC50	=	117.1	nM	PMID[28234008]
NPT139	Cell line	HT-29	Homo sapiens	IC50	=	67.6	nM	PMID[28234008]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	482.0	nM	PMID[28234008]
NPT400	Cell line	MDA-MB-435	Homo sapiens	IC50	=	43.3	nM	PMID[28234008]
NPT1992	Cell line	KURAMOCHI	Homo sapiens	IC50	=	5911.0	nM	PMID[28234008]
NPT456	Cell line	OVCAR-4	Homo sapiens	IC50	=	425.6	nM	PMID[28234008]
NPT382	Cell line	OVCAR-5	Homo sapiens	IC50	=	321.0	nM	PMID[28234008]
NPT381	Cell line	OVCAR-8	Homo sapiens	IC50	=	71.5	nM	PMID[28234008]
NPT139	Cell line	HT-29	Homo sapiens	IC50	=	68.0	nM	PMID[32096998]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	480.0	nM	PMID[32096998]
NPT377	Cell line	OVCAR-3	Homo sapiens	IC50	=	120.0	nM	PMID[32096998]
NPT400	Cell line	MDA-MB-435	Homo sapiens	IC50	=	43.0	nM	PMID[32096998]
NPT65	Cell line	HepG2	Homo sapiens	IC50 relative	=	100.0	nM	ECBD screening data for assay EOS300108
NPT859	Cell line	HFF	Homo sapiens	CC50	=	2800.0	nM	PMID[24900847]
NPT859	Cell line	HFF	Homo sapiens	CC50	=	6000.0	nM	PMID[24900847]
NPT189	Cell line	Vero	Chlorocebus aethiops	CC50	>	50000.0	nM	DOI[10.1101/2020.03.20.999730]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	4147.5	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	4775.5	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	6573.3	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	15101.4	nM	PubChem BioAssay data set
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	<	230.0	nM	DOI[10.1101/2020.03.20.999730]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Hit score	=	-0.2851	n.a.	DOI[10.1101/2020.04.21.054387]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-0.28	%	DOI[10.6019/CHEMBL4495565]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	20000.0	nM	DOI[10.6019/CHEMBL4651402]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	19952.62	nM	DOI[10.6019/CHEMBL4651402]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	440.0	nM	PMID[16309329]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	1.71	n.a.	PMID[19894733]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	410.0	nM	PMID[19894733]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	100.0	nM	PMID[19894733]
NPT29392	Protein complex	Gamma-aminobutyric acid receptor subunit alpha-1/alpha-2/beta-2/gamma-2	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1750	Organism	Human herpesvirus 5	Human herpesvirus 5	EC50	=	23.3	nM	PMID[24900847]
NPT2	Others	Unspecified	n.a.	Potency	n.a.	84.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	268.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	8.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	118.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	55.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	298.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	173.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	19.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	477.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	98.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	7.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	59.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	123.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	84.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	97.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	50.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	56.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	94.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	31.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	548.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	3757.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	87.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	19451.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	391.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	1344.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	10.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	53.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	22	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	95.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	105.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	13.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	1508.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	439.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	30.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	174.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	425.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	5530.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	33.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	24.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	218.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	473.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	17.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	42.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	308.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	33491.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	15.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	196.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	12.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	47.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	388.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	33.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	7.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	421.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	375.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	86.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	301.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	169.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	39.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	106.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	62.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	21.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	311	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	26832.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	5482.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	11	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	110.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	553.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	337.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	134.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	16785.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Kd	=	28000.0	nM	PMID[10821711]
NPT897	Others	Monoclonal antibody (mAb)	n.a.	IC50 ratio	=	0.3	n.a.	PMID[12109909]
NPT897	Others	Monoclonal antibody (mAb)	n.a.	IC50 ratio	=	8.0	n.a.	PMID[12109909]
NPT897	Others	Monoclonal antibody (mAb)	n.a.	IC50 ratio	=	1.7	n.a.	PMID[12109909]
NPT897	Others	Monoclonal antibody (mAb)	n.a.	IC50 ratio	=	10.0	n.a.	PMID[12109909]
NPT897	Others	Monoclonal antibody (mAb)	n.a.	Relative Ki	=	1.0	n.a.	PMID[12109909]
NPT897	Others	Monoclonal antibody (mAb)	n.a.	Kd	=	0.6	nM	PMID[12109909]
NPT897	Others	Monoclonal antibody (mAb)	n.a.	Ki	=	0.1	nM	PMID[12109909]
NPT897	Others	Monoclonal antibody (mAb)	n.a.	Ki	=	0.2	nM	PMID[12109909]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	2800.0	n.a.	PMID[2089119]
NPT2	Others	Unspecified	n.a.	Activity	=	0.3	n.a.	PMID[19894733]
NPT2	Others	Unspecified	n.a.	Potency	=	6309.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	58.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	IC50	=	225.0	nM	DrugMatrix in vitro pharmacology data
NPT2	Others	Unspecified	n.a.	Potency	n.a.	145.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	7079.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	100.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	2.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	89.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	3162.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	IC50	=	700.0	nM	PMID[141522]
NPT2	Others	Unspecified	n.a.	IC50	=	240.0	nM	PMID[141522]
NPT2	Others	Unspecified	n.a.	AC50	n.a.	8912.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	IC50	=	103.11	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	39810.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	IC50	=	11.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	AC50	n.a.	1412.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	AC50	n.a.	707.9	nM	PubChem BioAssay data set
NPT22036	Cell line	HL	Homo sapiens	Activity	=	0.1	%	PMID[29043803]
NPT2	Others	Unspecified	n.a.	Ratio CC50/EC50	=	120.0	n.a.	PMID[24900847]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT393	Cell line	HCT-116	Homo sapiens	Survival	=	4.0	%	PMID[19894733]
NPT139	Cell line	HT-29	Homo sapiens	Survival	=	28.0	%	PMID[19894733]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Survival	=	2.0	%	PMID[19894733]
NPT938	Organism	Cavia porcellus	Cavia porcellus	Log B/F	=	0.258	n.a.	PMID[7381857]
NPT938	Organism	Cavia porcellus	Cavia porcellus	Delta F75	=	0.00000016	M l-1	PMID[7143360]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	72.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	37500.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	375.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	87.5	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	140.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	27500000.0	nM	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	95.83	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	685.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	284.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	1.6	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1566.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	101.83	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	9.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	103.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	5.22	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	137.67	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	1.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	54300.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	8.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BASO	=	0.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	13.67	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	10069.5	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	50.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	516.83	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BASOLE	=	0.0	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOSLE	=	0.17	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5440000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	33.88	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	132300.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	10650.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	94.67	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	24.37	pg	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	390500.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	62.38	fL	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	0.67	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	4.5	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBCNUC	=	0.33	/100WBC	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	414500.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	68.83	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	41200.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	492.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	83.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	37000000.0	nM	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	98.67	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	565.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	167.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	1.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1575.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	104.83	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	10.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	104.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	5.46	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	143.87	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	1.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	57200.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	8.5	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	20.67	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	11518.33	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	47.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	614.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5610000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	34.25	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	133800.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	12200.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	94.33	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	23.83	pg	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	390800.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	61.03	fL	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	0.33	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	5.17	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBCNUC	=	0.0	/100WBC	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	941830.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	72.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	37700.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	495.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	95.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	120.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	25670000.0	nM	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	96.33	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	706.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	398.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1466.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	188.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	11.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	101.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	5.78	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	137.9	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	55700.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	5.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	39.67	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	11912.33	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	73.33	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	641.33	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOSLE	=	0.33	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5700000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	35.6	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	137700.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	12670.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	93.67	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	24.13	pg	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	387000.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	62.33	fL	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	5.33	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	661330.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	84.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	41000.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	531.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	83.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	106.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	34670000.0	nM	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	98.33	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	766.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	231.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1540.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	122.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	101.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	5.23	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	142.43	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	2.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	58300.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	4.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	0.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	9184.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	19.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	697.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOSLE	=	0.0	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5650000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	35.27	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	136300.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	9900.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	93.0	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	24.2	pg	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	62.47	fL	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	6.67	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	833000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	73.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	38000.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	350.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	101.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	116.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	23330000.0	nM	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	96.0	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	613.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	274.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	1.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1473.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	153.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	10.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	90.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	5.47	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	137.1	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	2.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	53300.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	6.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	10747.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	27.33	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	592.33	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5510000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	33.6	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	134000.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	11370.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	24.33	pg	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	399000.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	448000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	67.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	40300.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	389.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	88.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	146.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	35000000.0	nM	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	99.67	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	573.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	199.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	1.5	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	157.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	5.37	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	144.23	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	56700.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	5.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	7671.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	21.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5280000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	33.33	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	129700.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	8330.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	92.0	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	24.53	pg	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	389300.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	63.0	fL	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	7.67	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1052330.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference
Homo sapiens	Zone of skin	log Kp	=	-8.34	n.a.	PMID[17827020]
Homo sapiens	n.a.	Fu	=	0.066	n.a.	PMID[18426954]

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference
-	Mus musculus	LD50	=	10.0	mg.kg-1	PMID[27983842]

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity	Carcinogenicity	Mutagenicity	Cardiotoxicity	Respiratory Toxicity	Eye Irritation	Endocrine Disruption

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]

Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

● The left chart: Distribution of similarity level between NPC72260 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	14364
0.1-0.2	30662
0.2-0.3	4491
0.3-0.4	113
0.4-0.5	81
0.5-0.6	85
0.6-0.7	41
0.7-0.8	4
0.8-0.85	2
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9054	High Similarity	NPC471633
0.8395	Intermediate Similarity	NPC173555
0.8375	Intermediate Similarity	NPC193893
0.7907	Intermediate Similarity	NPC55532
0.7625	Intermediate Similarity	NPC99620
0.7609	Intermediate Similarity	NPC120390
0.7609	Intermediate Similarity	NPC74259
0.7582	Intermediate Similarity	NPC475590
0.7195	Intermediate Similarity	NPC473852
0.7143	Intermediate Similarity	NPC84949
0.7143	Intermediate Similarity	NPC480562
0.7143	Intermediate Similarity	NPC74945
0.7143	Intermediate Similarity	NPC31354
0.7143	Intermediate Similarity	NPC69576
0.7111	Intermediate Similarity	NPC125077
0.7024	Intermediate Similarity	NPC5311
0.6966	Remote Similarity	NPC236973
0.6923	Remote Similarity	NPC208193
0.6867	Remote Similarity	NPC474418
0.6782	Remote Similarity	NPC93883
0.6744	Remote Similarity	NPC199428
0.6744	Remote Similarity	NPC109448
0.6744	Remote Similarity	NPC310341
0.6739	Remote Similarity	NPC486143
0.6739	Remote Similarity	NPC486142
0.6739	Remote Similarity	NPC486149
0.6632	Remote Similarity	NPC475219
0.6628	Remote Similarity	NPC469750
0.6591	Remote Similarity	NPC484202
0.6552	Remote Similarity	NPC76572
0.6552	Remote Similarity	NPC193382
0.6484	Remote Similarity	NPC30483
0.6484	Remote Similarity	NPC470897
0.6465	Remote Similarity	NPC117445
0.6465	Remote Similarity	NPC474908
0.6465	Remote Similarity	NPC308262
0.6436	Remote Similarity	NPC474423
0.6421	Remote Similarity	NPC486146
0.6413	Remote Similarity	NPC292467
0.6364	Remote Similarity	NPC475419
0.6344	Remote Similarity	NPC475556
0.6344	Remote Similarity	NPC311706
0.6327	Remote Similarity	NPC486144
0.6327	Remote Similarity	NPC486145
0.6327	Remote Similarity	NPC486147
0.6327	Remote Similarity	NPC486148
0.6136	Remote Similarity	NPC196429
0.6067	Remote Similarity	NPC77299
0.6067	Remote Similarity	NPC480906
0.6064	Remote Similarity	NPC32177
0.6064	Remote Similarity	NPC469756
0.6064	Remote Similarity	NPC275901
0.6044	Remote Similarity	NPC483822
0.6	Remote Similarity	NPC188234
0.6	Remote Similarity	NPC240070
0.6	Remote Similarity	NPC480914
0.6	Remote Similarity	NPC608063
0.598	Remote Similarity	NPC486134
0.598	Remote Similarity	NPC486141
0.5955	Remote Similarity	NPC484211
0.5918	Remote Similarity	NPC329986
0.5918	Remote Similarity	NPC140092
0.5889	Remote Similarity	NPC99080
0.5889	Remote Similarity	NPC480915
0.5876	Remote Similarity	NPC486135
0.5876	Remote Similarity	NPC486137
0.5843	Remote Similarity	NPC99728
0.5843	Remote Similarity	NPC87250
0.5843	Remote Similarity	NPC244402
0.5843	Remote Similarity	NPC50305
0.5842	Remote Similarity	NPC329636
0.5816	Remote Similarity	NPC232785
0.5816	Remote Similarity	NPC486139
0.5761	Remote Similarity	NPC250556
0.5745	Remote Similarity	NPC480907
0.5714	Remote Similarity	NPC157376
0.5714	Remote Similarity	NPC17896
0.5714	Remote Similarity	NPC469755
0.5714	Remote Similarity	NPC284406
0.5714	Remote Similarity	NPC197707
0.5714	Remote Similarity	NPC251866
0.5714	Remote Similarity	NPC142066
0.5714	Remote Similarity	NPC603972
0.5699	Remote Similarity	NPC179412
0.5699	Remote Similarity	NPC471356
0.5699	Remote Similarity	NPC471353
0.5699	Remote Similarity	NPC305574
0.5684	Remote Similarity	NPC103534
0.5684	Remote Similarity	NPC44899
0.5684	Remote Similarity	NPC304260
0.5684	Remote Similarity	NPC29639
0.5679	Remote Similarity	NPC268829
0.5679	Remote Similarity	NPC295110
0.5673	Remote Similarity	NPC329675
0.5612	Remote Similarity	NPC231518
0.5612	Remote Similarity	NPC488944
0.5545	Remote Similarity	NPC486138
0.5545	Remote Similarity	NPC276838
0.5543	Remote Similarity	NPC479356
0.5543	Remote Similarity	NPC479355
0.5534	Remote Similarity	NPC486136
0.551	Remote Similarity	NPC480910
0.551	Remote Similarity	NPC480909
0.5437	Remote Similarity	NPC488943
0.5437	Remote Similarity	NPC488942
0.5413	Remote Similarity	NPC286809
0.5376	Remote Similarity	NPC34390
0.5376	Remote Similarity	NPC484210
0.5361	Remote Similarity	NPC488935
0.5361	Remote Similarity	NPC5883
0.5361	Remote Similarity	NPC488936
0.5288	Remote Similarity	NPC479360
0.5288	Remote Similarity	NPC479359
0.5269	Remote Similarity	NPC84987
0.5263	Remote Similarity	NPC180079
0.5253	Remote Similarity	NPC40749
0.5213	Remote Similarity	NPC477580
0.52	Remote Similarity	NPC32793
0.52	Remote Similarity	NPC116075
0.5185	Remote Similarity	NPC486150
0.5158	Remote Similarity	NPC152615
0.5158	Remote Similarity	NPC10823
0.5149	Remote Similarity	NPC475629
0.5146	Remote Similarity	NPC146857
0.5143	Remote Similarity	NPC488938
0.5143	Remote Similarity	NPC488937
0.5138	Remote Similarity	NPC488945
0.5138	Remote Similarity	NPC488946
0.5106	Remote Similarity	NPC309034
0.5104	Remote Similarity	NPC77319
0.5104	Remote Similarity	NPC471351
0.5104	Remote Similarity	NPC471355
0.51	Remote Similarity	NPC27363
0.5059	Remote Similarity	NPC196931
0.5059	Remote Similarity	NPC480913
0.5054	Remote Similarity	NPC158344
0.5053	Remote Similarity	NPC6108
0.5053	Remote Similarity	NPC89514
0.5052	Remote Similarity	NPC277374
0.505	Remote Similarity	NPC479353
0.505	Remote Similarity	NPC479354
0.505	Remote Similarity	NPC486130

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC72260 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6042
0.1-0.2	2979
0.2-0.3	113
0.3-0.4	2
0.4-0.5	4
0.5-0.6	3
0.6-0.7	0
0.7-0.8	4
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD8294	Phase 4
0.8395	Intermediate Similarity	NPD8296	Phase 4
0.8333	Intermediate Similarity	NPD8377	Phase 4
0.7381	Intermediate Similarity	NPD8380	Approved
0.7262	Intermediate Similarity	NPD8335	Phase 4
0.7033	Intermediate Similarity	NPD8378	Pre-clinical
0.7033	Intermediate Similarity	NPD8379	Approved
0.5761	Remote Similarity	NPD7507	Pre-clinical
0.5714	Remote Similarity	NPD7319	Approved
0.5612	Remote Similarity	NPD8033	Approved

Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.
Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data