NPASS Compound

Natural Product: NPC489610

Natural Product ID	NPC489610
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	AQTQHPDCURKLKT-JKDPCDLQSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	249332
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000279] Alkaloids and derivatives [CHEMONTID:0002756] Vinca alkaloids

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 123130 0 0 0 0 0 0 0 0999 V2000 7.4651 3.7634 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4925 2.4568 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6536 1.3846 -0.3819 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2417 1.8575 -0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3553 0.6452 -0.1639 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9367 0.9108 -0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0504 -0.3375 -0.3856 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7092 0.2793 -0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3874 0.3647 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5583 1.0831 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6098 1.7421 -1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5185 1.6684 -2.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6068 0.9773 -1.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6161 0.9893 -2.7985 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5879 1.6511 -4.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8874 2.4017 -1.5540 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1601 3.3099 -2.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2843 3.8929 -2.6909 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7134 1.9482 -0.4534 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8017 1.3610 0.5477 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3566 2.4557 1.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1313 2.1873 2.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6148 0.8768 2.6950 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8747 0.5981 3.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3589 -0.7580 3.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1097 -1.3480 1.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3297 -0.6105 0.8322 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5707 -1.7102 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4104 -2.7113 -0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2994 0.3017 1.4216 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3510 0.0473 -0.0509 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8631 1.1658 -0.9220 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7122 0.7340 -2.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5409 1.1222 -3.1873 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7060 -0.0889 -2.8198 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6163 -0.4625 -4.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0098 2.0317 -1.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5623 0.3317 0.6222 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7600 -0.3111 0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7372 -1.2195 -0.3987 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0002 0.0239 1.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2244 -1.1393 0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2177 -2.1080 0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3438 -2.4421 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6925 -1.9807 0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9336 -0.6571 0.8673 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8678 0.2328 1.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9376 0.0341 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0087 -2.6568 2.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6911 -3.6825 2.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2938 -4.0613 4.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2253 -3.4398 4.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5323 -2.4354 4.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9665 -2.0773 2.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5205 -1.1498 1.9715 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2940 -1.1748 -1.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0564 -0.9863 -2.5177 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5532 -2.3717 -1.6035 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6328 -3.3102 -2.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1653 1.4049 -1.7137 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1214 -0.6465 -0.4637 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0404 0.4366 0.0127 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2810 1.3799 -1.1522 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2893 1.1900 1.2384 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5102 -0.3453 0.2717 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8559 4.5472 0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4898 4.1881 -0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0242 3.6492 -1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5351 2.1657 0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0351 2.6787 1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0030 2.6700 0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9550 2.1766 -1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6558 -0.0607 -0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7458 1.5410 -1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 1.5117 0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4992 -0.1408 1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5869 2.2081 -3.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5540 1.4185 -4.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7176 1.3024 -4.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5811 2.7550 -3.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4519 3.5394 -3.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1117 2.9063 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6880 3.4132 1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2795 2.4891 1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5190 2.4082 3.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9780 2.9141 2.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6219 1.3464 2.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8273 0.7333 4.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9336 -1.2912 3.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -2.3754 1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7697 -1.2848 -0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9972 -2.2249 0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9825 -3.7466 -0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4658 -2.7650 -0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4100 -2.6365 -1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4185 -0.3673 1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6646 -0.7808 -0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2163 0.1947 -4.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5365 -0.4409 -4.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9532 -1.5088 -4.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8262 1.4508 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9018 0.9323 1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3717 -0.7796 1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8003 0.2455 0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4665 -3.5948 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1974 -2.4105 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9269 -2.5985 1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4582 -2.3196 -0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3560 1.1154 1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1320 -0.0938 1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4505 -0.6387 -0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7975 0.1659 0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5258 -4.1683 2.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8154 -4.8422 4.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9247 -3.7425 5.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6983 -1.9267 4.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7408 -0.5456 2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 -3.7511 -2.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2267 -2.9318 -3.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9993 -4.1858 -2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1350 0.4812 -2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8582 -0.7611 0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4373 -1.2536 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 11 16 1 0 16 17 1 0 17 18 2 0 16 19 1 0 19 20 1 0 20 21 1 1 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 6 28 29 1 0 27 30 1 0 27 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 32 37 1 6 31 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 7 42 1 0 42 43 2 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 46 48 1 0 43 49 1 0 49 50 2 0 50 51 1 0 51 52 2 0 52 53 1 0 53 54 2 0 54 55 1 0 7 56 1 6 56 57 2 0 56 58 1 0 58 59 1 0 3 60 1 6 61 62 1 0 62 63 2 0 62 64 2 0 62 65 1 0 48 3 1 0 54 49 1 0 47 5 1 0 13 8 1 0 32 19 1 0 55 42 1 0 20 10 1 0 30 23 1 0 30 20 1 0 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 0 2 70 1 0 4 71 1 0 4 72 1 0 5 73 1 6 6 74 1 0 6 75 1 0 9 76 1 0 12 77 1 0 15 78 1 0 15 79 1 0 15 80 1 0 17 81 1 0 19 82 1 1 21 83 1 0 21 84 1 0 22 85 1 0 22 86 1 0 24 87 1 0 24 88 1 0 25 89 1 0 26 90 1 0 28 91 1 0 28 92 1 0 29 93 1 0 29 94 1 0 29 95 1 0 30 96 1 1 31 97 1 6 36 98 1 0 36 99 1 0 36100 1 0 37101 1 0 41102 1 0 41103 1 0 41104 1 0 44105 1 0 44106 1 0 45107 1 0 45108 1 0 47109 1 0 47110 1 0 48111 1 0 48112 1 0 50113 1 0 51114 1 0 52115 1 0 53116 1 0 55117 1 0 59118 1 0 59119 1 0 59120 1 0 60121 1 0 61122 1 0 65123 1 0 M END

Standard InCHIKey	AQTQHPDCURKLKT-JKDPCDLQSA-N
Standard InCHI	InChI=1S/C46H56N4O10.H2O4S/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6;1-5(2,3)4/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3;(H2,1,2,3,4)/t28-,37+,38-,39-,42+,43-,44-,45+,46+;/m1./s1
SMILES	CC[C@@]1(C[C@@H]2C[C@](c3cc4c(cc3OC)N(C=O)[C@@H]3[C@@]54CCN4CC=C[C@](CC)([C@@H]54)[C@H]([C@@]3(C(=O)OC)O)OC(=O)C)(c3c(CCN(C2)C1)c1ccccc1[nH]3)C(=O)OC)O.OS(=O)(=O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	824.4	Volume:	827.415 ? Van der Waals volume.
Dense:	0.996	LogP:	2.88 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.722 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.301 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	11.0	Rigid Bonds:	49.0
TPSA:	171.17 ? Topological Polar Surface Area.	H-Bond Acceptor:	14.0
H-Bond Donor:	3.0	Rings:	9.0
Heavy Atoms:	14.0

MedChem Properties

QED Drug-Likeness Score:	0.131	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.261	Fsp³:	0.565
MCE-18:	270.0 ? 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:	0.364	Fluc inhibitor:	0.005 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.699 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.868 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.001	Promiscuous compounds:	0.994

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.168	MDCK Permeability:	-5.21
Pgp-inhibitor:	0.0	Pgp-substrate:	1.0
PAMPA:	0.237 ? 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):	0.0
20% Bioavailability (F20%):	0.184	30% Bioavailability (F30%):	0.939
50% Bioavailability (F50%):	0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.697	MRP1:	1.0
Plasma Protein Binding (PPB):	64.325%	Volume Distribution (VD):	0.38
Fu:	33.31% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.465
OATP1B3 inhibitor:	0.228	BCRP inhibitor:	0.791
BSEP inhibitor:	0.997

ADMET: Metabolism

CYP1A2-inhibitor:	0.999	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	1.0	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.028
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	1.0
CYP3A4-inhibitor:	1.0	CYP3A4-substrate:	0.888
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.858
HLM stability:	0.919 ? 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):

3.294

Half-life (T1/2):

1.633

ADMET: Toxicity

hERG Blockers:	0.556	hERG Blockers (10um):	0.153
Human Hepatotoxicity (H-HT):	0.918	Drug-induced Liver Injury (DILI):	0.722
AMES Toxicity:	0.577	Rat Oral Acute Toxicity:	0.864
Maximum Recommended Daily Dose:	1.0	Skin Sensitization:	1.0
Carcinogencity:	0.225	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.997
Drug-induced Neurotoxicity:	0.904	Ototoxicity:	0.901
Hematotoxicity:	0.716	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	1.0	RPMI-8226 Immunitoxicity:	0.623
A549 Cytotoxicity:	0.99	Hek293 Cytotoxicity:	0.945
BCF:	0.581 ? 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:	3.861 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.641 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.889 ? 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
NPO40305	Pseudoceratina verrucosa	Species	Pseudoceratinidae	Eukaryota	n.a.	n.a.	n.a.	PMID[23489291]
NPO40305	Pseudoceratina verrucosa	Species	Pseudoceratinidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]

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

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
Inhibition	9
IC50	50
GI50	92
TGI	98
GI	9
Activity	14

Activity Type	# Activity
Individual protein	6
Cell line	113
Organism	14
Non-molecular	135
Others	4

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
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]
NPT713	Individual protein	Bile salt export pump	Homo sapiens	IC50	>	133000.0	nM	PMID[23956101]
NPT67	Individual protein	Cholinesterase	Equus caballus	Inhibition	=	2.81	%	PMID[23062825]
NPT612	Individual protein	Canalicular multispecific organic anion transporter 1	Homo sapiens	IC50	>	133000.0	nM	PMID[23956101]
NPT66	Individual protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	10.9	%	PMID[23062825]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2589	Cell line	Panel leukemia (Carcinoma cell lines)	Homo sapiens	GI50	=	100.0	nM	PMID[12036377]
NPT3877	Cell line	NSCLC	Homo sapiens	GI50	=	251.19	nM	PMID[12036377]
NPT2589	Cell line	Panel leukemia (Carcinoma cell lines)	Homo sapiens	TGI	=	-4.8	n.a.	PMID[12036377]
NPT3877	Cell line	NSCLC	Homo sapiens	TGI	=	-4.8	n.a.	PMID[12036377]
NPT4720	Cell line	Leukemia cells	Homo sapiens	GI50	=	7.0	n.a.	PMID[16107161]
NPT517	Cell line	Panel NCI-60 (60 carcinoma cell lines)	Homo sapiens	GI50	=	6.7	n.a.	PMID[16107161]
NPT4720	Cell line	Leukemia cells	Homo sapiens	TGI	=	4.8	n.a.	PMID[16107161]
NPT3877	Cell line	NSCLC	Homo sapiens	TGI	=	4.8	n.a.	PMID[16107161]
NPT6511	Cell line	Colon cells	Homo sapiens	TGI	=	5.4	n.a.	PMID[16107161]
NPT5530	Cell line	CNS cells	Homo sapiens	TGI	=	5.2	n.a.	PMID[16107161]
NPT3880	Cell line	Melanoma cells	Homo sapiens	TGI	=	5.1	n.a.	PMID[16107161]
NPT6428	Cell line	Ovarian carcinoma cells	Homo sapiens	TGI	=	4.7	n.a.	PMID[16107161]
NPT6593	Cell line	Renal cells	Homo sapiens	TGI	=	4.7	n.a.	PMID[16107161]
NPT6369	Cell line	Prostate cells	Homo sapiens	TGI	=	5.2	n.a.	PMID[16107161]
NPT5230	Cell line	Breast carcinoma cells	Homo sapiens	TGI	=	5.1	n.a.	PMID[16107161]
NPT3877	Cell line	NSCLC	Homo sapiens	GI50	=	6.6	n.a.	PMID[16107161]
NPT517	Cell line	Panel NCI-60 (60 carcinoma cell lines)	Homo sapiens	TGI	=	5.0	n.a.	PMID[16107161]
NPT6511	Cell line	Colon cells	Homo sapiens	GI50	=	7.0	n.a.	PMID[16107161]
NPT5530	Cell line	CNS cells	Homo sapiens	GI50	=	6.9	n.a.	PMID[16107161]
NPT3880	Cell line	Melanoma cells	Homo sapiens	GI50	=	6.8	n.a.	PMID[16107161]
NPT6428	Cell line	Ovarian carcinoma cells	Homo sapiens	GI50	=	6.5	n.a.	PMID[16107161]
NPT6593	Cell line	Renal cells	Homo sapiens	GI50	=	6.5	n.a.	PMID[16107161]
NPT6369	Cell line	Prostate cells	Homo sapiens	GI50	=	6.9	n.a.	PMID[16107161]
NPT5230	Cell line	Breast carcinoma cells	Homo sapiens	GI50	=	6.5	n.a.	PMID[16107161]
NPT377	Cell line	OVCAR-3	Homo sapiens	IC50	=	10.0	nM	PMID[15857148]
NPT458	Cell line	IGROV-1	Homo sapiens	IC50	=	10.0	nM	PMID[15857148]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	10.0	nM	PMID[15857148]
NPT2318	Cell line	A172	Homo sapiens	IC50	>	100000.0	nM	PMID[15857148]
NPT139	Cell line	HT-29	Homo sapiens	IC50	=	100.0	nM	PMID[15857148]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	100.0	nM	PMID[15857148]
NPT2589	Cell line	Panel leukemia (Carcinoma cell lines)	Homo sapiens	GI50	=	100.0	nM	PMID[17154522]
NPT2589	Cell line	Panel leukemia (Carcinoma cell lines)	Homo sapiens	TGI	=	15848.93	nM	PMID[17154522]
NPT3877	Cell line	NSCLC	Homo sapiens	GI50	=	251.19	nM	PMID[17154522]
NPT3877	Cell line	NSCLC	Homo sapiens	TGI	=	15848.93	nM	PMID[17154522]
NPT116	Cell line	HL-60	Homo sapiens	IC50	=	11.2	ug.mL-1	PMID[17432904]
NPT3877	Cell line	NSCLC	Homo sapiens	GI50	=	251.19	nM	PMID[17559205]
NPT3877	Cell line	NSCLC	Homo sapiens	TGI	=	15848.93	nM	PMID[17559205]
NPT4720	Cell line	Leukemia cells	Homo sapiens	GI50	=	100.0	nM	PMID[19006285]
NPT3877	Cell line	NSCLC	Homo sapiens	GI50	=	251.19	nM	PMID[19006285]
NPT3880	Cell line	Melanoma cells	Homo sapiens	GI50	=	158.49	nM	PMID[19006285]
NPT4720	Cell line	Leukemia cells	Homo sapiens	TGI	=	15848.93	nM	PMID[19006285]
NPT3877	Cell line	NSCLC	Homo sapiens	TGI	=	15848.93	nM	PMID[19006285]
NPT3880	Cell line	Melanoma cells	Homo sapiens	TGI	=	7943.28	nM	PMID[19006285]
NPT4720	Cell line	Leukemia cells	Homo sapiens	GI	=	0.1	uM	PMID[19006285]
NPT3877	Cell line	NSCLC	Homo sapiens	GI	=	0.25	uM	PMID[19006285]
NPT3880	Cell line	Melanoma cells	Homo sapiens	GI	=	0.16	uM	PMID[19006285]
NPT3877	Cell line	NSCLC	Homo sapiens	GI50	=	200.0	nM	PMID[20395150]
NPT3877	Cell line	NSCLC	Homo sapiens	TGI	=	15800.0	nM	PMID[20395150]
NPT3877	Cell line	NSCLC	Homo sapiens	GI50	=	250.0	nM	PMID[20684599]
NPT3877	Cell line	NSCLC	Homo sapiens	TGI	=	15850.0	nM	PMID[20684599]
NPT858	Cell line	LNCaP	Homo sapiens	IC50	=	2.9	nM	PMID[20732809]
NPT306	Cell line	PC-3	Homo sapiens	IC50	=	11.0	nM	PMID[20732809]
NPT3877	Cell line	NSCLC	Homo sapiens	GI50	=	250.0	nM	PMID[22283430]
NPT3877	Cell line	NSCLC	Homo sapiens	TGI	=	15850.0	nM	PMID[22283430]
NPT1523	Cell line	NFF	Homo sapiens	IC50	=	17.0	nM	PMID[23215348]
NPT306	Cell line	PC-3	Homo sapiens	IC50	=	15.0	nM	PMID[23215348]
NPT858	Cell line	LNCaP	Homo sapiens	IC50	=	6.1	nM	PMID[23215348]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	36.0	nM	PMID[23215348]
NPT81	Cell line	A549	Homo sapiens	IC50	=	20.0	nM	PMID[23215348]
NPT1523	Cell line	NFF	Homo sapiens	IC50	=	16.9	nM	PMID[23489291]
NPT306	Cell line	PC-3	Homo sapiens	IC50	=	15.3	nM	PMID[23489291]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	35.8	nM	PMID[23489291]
NPT2831	Cell line	P388/S	Mus musculus	Activity	=	96.0	%	PMID[430477]
NPT2831	Cell line	P388/S	Mus musculus	Activity	=	138.0	%	PMID[430477]
NPT2831	Cell line	P388/S	Mus musculus	Activity	=	83.0	%	PMID[430477]
NPT5929	Cell line	P388/VCR	Mus musculus	Activity	=	0.0	%	PMID[430477]
NPT5929	Cell line	P388/VCR	Mus musculus	Activity	=	1.2	%	PMID[430477]
NPT5929	Cell line	P388/VCR	Mus musculus	Activity	=	0.9	%	PMID[430477]
NPT5929	Cell line	P388/VCR	Mus musculus	Activity	=	0.6	%	PMID[430477]
NPT1161	Cell line	CHO	Cricetulus griseus	Activity	=	40.0	%	PMID[430477]
NPT1161	Cell line	CHO	Cricetulus griseus	Activity	=	10.0	%	PMID[430477]
NPT1034	Cell line	Lu1	Homo sapiens	IC50	=	480.0	nM	PMID[26522953]
NPT91	Cell line	KB	Homo sapiens	IC50	=	20.0	nM	PMID[26522953]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	690.0	nM	PMID[26522953]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	510.0	nM	PMID[26522953]
NPT81	Cell line	A549	Homo sapiens	IC50	=	171.5	nM	PMID[28038323]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	116.6	nM	PMID[28038323]
NPT457	Cell line	BT-549	Homo sapiens	IC50	=	54.72	nM	PMID[28038323]
NPT306	Cell line	PC-3	Homo sapiens	IC50	=	27.6	nM	PMID[28038323]
NPT90	Cell line	DU-145	Homo sapiens	IC50	=	72.3	nM	PMID[28038323]
NPT90	Cell line	DU-145	Homo sapiens	IC50	=	71830.0	nM	PMID[29174816]
NPT306	Cell line	PC-3	Homo sapiens	IC50	=	28110.0	nM	PMID[29174816]
NPT25899	Cell line	Panel colon (Carcinoma cell lines)	Homo sapiens	GI50	=	100.0	nM	PMID[12036377]
NPT25902	Cell line	Panel ovarian (Carcinoma cell lines)	Homo sapiens	GI50	=	316.23	nM	PMID[12036377]
NPT25904	Cell line	Panel prostate (Carcinoma cell lines)	Homo sapiens	GI50	=	125.89	nM	PMID[12036377]
NPT25899	Cell line	Panel colon (Carcinoma cell lines)	Homo sapiens	TGI	=	-5.4	n.a.	PMID[12036377]
NPT25902	Cell line	Panel ovarian (Carcinoma cell lines)	Homo sapiens	TGI	=	-4.7	n.a.	PMID[12036377]
NPT25904	Cell line	Panel prostate (Carcinoma cell lines)	Homo sapiens	TGI	=	-5.2	n.a.	PMID[12036377]
NPT25899	Cell line	Panel colon (Carcinoma cell lines)	Homo sapiens	GI50	=	100.0	nM	PMID[17154522]
NPT25899	Cell line	Panel colon (Carcinoma cell lines)	Homo sapiens	TGI	=	3981.07	nM	PMID[17154522]
NPT25902	Cell line	Panel ovarian (Carcinoma cell lines)	Homo sapiens	GI50	=	316.23	nM	PMID[17154522]
NPT25902	Cell line	Panel ovarian (Carcinoma cell lines)	Homo sapiens	TGI	=	19952.62	nM	PMID[17154522]
NPT25904	Cell line	Panel prostate (Carcinoma cell lines)	Homo sapiens	GI50	=	125.89	nM	PMID[17154522]
NPT25904	Cell line	Panel prostate (Carcinoma cell lines)	Homo sapiens	TGI	=	6309.57	nM	PMID[17154522]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	100.0	nM	PMID[19734910]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1000.0	nM	PMID[19734910]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	199.53	nM	PMID[19734910]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	3162.28	nM	PMID[19734910]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1584.89	nM	PMID[19734910]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	50.12	nM	PMID[19734910]
NPT25901	Cell line	Panel melanoma (Carcinoma cell lines)	Homo sapiens	GI50	=	158.49	nM	PMID[12036377]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	199.53	nM	PMID[12036377]
NPT25901	Cell line	Panel melanoma (Carcinoma cell lines)	Homo sapiens	TGI	=	-5.1	n.a.	PMID[12036377]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	<	0.1	nM	PMID[15857148]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	1.0	nM	PMID[15857148]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	100.0	nM	PMID[15857148]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	10.0	nM	PMID[15857148]
NPT25901	Cell line	Panel melanoma (Carcinoma cell lines)	Homo sapiens	GI50	=	158.49	nM	PMID[17154522]
NPT25901	Cell line	Panel melanoma (Carcinoma cell lines)	Homo sapiens	TGI	=	7943.28	nM	PMID[17154522]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	100.0	nM	PMID[17559205]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	TGI	=	15848.93	nM	PMID[17559205]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	TGI	=	3981.07	nM	PMID[17559205]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	125.89	nM	PMID[17559205]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	TGI	=	6309.57	nM	PMID[17559205]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	158.49	nM	PMID[17559205]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	TGI	=	7943.28	nM	PMID[17559205]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	316.23	nM	PMID[17559205]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	TGI	=	19952.62	nM	PMID[17559205]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	100.0	nM	PMID[19006285]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	125.89	nM	PMID[19006285]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	316.23	nM	PMID[19006285]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	TGI	=	3981.07	nM	PMID[19006285]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	TGI	=	6309.57	nM	PMID[19006285]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	TGI	=	19952.62	nM	PMID[19006285]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	TGI	=	7943.28	nM	PMID[19006285]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI	=	0.1	uM	PMID[19006285]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI	=	0.13	uM	PMID[19006285]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI	=	0.32	uM	PMID[19006285]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	100.0	nM	PMID[18598018]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	TGI	=	15848.93	nM	PMID[18598018]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	251.19	nM	PMID[18598018]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	TGI	=	3981.07	nM	PMID[18598018]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	125.89	nM	PMID[18598018]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	TGI	=	6309.57	nM	PMID[18598018]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	158.49	nM	PMID[18598018]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	TGI	=	7943.28	nM	PMID[18598018]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	316.23	nM	PMID[18598018]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	TGI	=	19952.62	nM	PMID[18598018]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	100.0	nM	PMID[20395150]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	200.0	nM	PMID[20395150]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	300.0	nM	PMID[20395150]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	TGI	=	15800.0	nM	PMID[20395150]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	TGI	=	4000.0	nM	PMID[20395150]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	TGI	=	6300.0	nM	PMID[20395150]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	TGI	=	7900.0	nM	PMID[20395150]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	TGI	=	19900.0	nM	PMID[20395150]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	100.0	nM	PMID[20684599]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	TGI	=	15850.0	nM	PMID[20684599]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	TGI	=	3980.0	nM	PMID[20684599]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	130.0	nM	PMID[20684599]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	TGI	=	6310.0	nM	PMID[20684599]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	160.0	nM	PMID[20684599]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	TGI	=	7940.0	nM	PMID[20684599]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	320.0	nM	PMID[20684599]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	TGI	=	19950.0	nM	PMID[20684599]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	320.0	nM	PMID[22283430]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	130.0	nM	PMID[22283430]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	160.0	nM	PMID[22283430]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	100.0	nM	PMID[22283430]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	TGI	=	15850.0	nM	PMID[22283430]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	TGI	=	3980.0	nM	PMID[22283430]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	TGI	=	6310.0	nM	PMID[22283430]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	TGI	=	7940.0	nM	PMID[22283430]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	TGI	=	19950.0	nM	PMID[22283430]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	TGI	=	51.0	%	PMID[430477]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	TGI	=	0.0	%	PMID[430477]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	TGI	=	76.0	%	PMID[430477]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	1.5	day	PMID[430477]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	15.0	%	PMID[430477]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	100.0	nM	PMID[24747749]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	TGI	=	15850.0	nM	PMID[24747749]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	250.0	nM	PMID[24747749]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	TGI	=	3980.0	nM	PMID[24747749]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	160.0	nM	PMID[24747749]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	TGI	=	7940.0	nM	PMID[24747749]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	320.0	nM	PMID[24747749]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	TGI	=	19950.0	nM	PMID[24747749]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	130.0	nM	PMID[24747749]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	TGI	=	6310.0	nM	PMID[24747749]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	TGI	=	75.0	%	PMID[412968]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	TGI	=	77.0	%	PMID[412968]
NPT20	Organism	Candida albicans	Candida albicans	Inhibition	=	-0.39	%	DOI[10.6019/CHEMBL4296181]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	Inhibition	=	1.69	%	DOI[10.6019/CHEMBL4296181]
NPT19	Organism	Escherichia coli	Escherichia coli	Inhibition	=	2.79	%	DOI[10.6019/CHEMBL4296181]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	Inhibition	=	1.62	%	DOI[10.6019/CHEMBL4296181]
NPT85	Organism	Filobasidiella neoformans	Cryptococcus neoformans	Inhibition	=	-1.83	%	DOI[10.6019/CHEMBL4296181]
NPT2922	Organism	Staphylococcus aureus subsp. aureus	Staphylococcus aureus subsp. aureus	Inhibition	=	-14.43	%	DOI[10.6019/CHEMBL4296181]
NPT25900	Cell line	Panel CNS (Carcinoma cell lines)	Homo sapiens	GI50	=	125.89	nM	PMID[12036377]
NPT25903	Cell line	Panel renal (Carcinoma cell lines)	Homo sapiens	GI50	=	316.23	nM	PMID[12036377]
NPT25905	Cell line	Panel breast (Carcinoma cell lines)	Homo sapiens	GI50	=	316.23	nM	PMID[12036377]
NPT25900	Cell line	Panel CNS (Carcinoma cell lines)	Homo sapiens	TGI	=	-5.2	n.a.	PMID[12036377]
NPT25903	Cell line	Panel renal (Carcinoma cell lines)	Homo sapiens	TGI	=	-4.7	n.a.	PMID[12036377]
NPT25905	Cell line	Panel breast (Carcinoma cell lines)	Homo sapiens	TGI	=	-5.1	n.a.	PMID[12036377]
NPT2	Others	Unspecified	n.a.	TGI	=	-5.0	n.a.	PMID[12036377]
NPT25900	Cell line	Panel CNS (Carcinoma cell lines)	Homo sapiens	GI50	=	125.89	nM	PMID[17154522]
NPT25900	Cell line	Panel CNS (Carcinoma cell lines)	Homo sapiens	TGI	=	6309.57	nM	PMID[17154522]
NPT25903	Cell line	Panel renal (Carcinoma cell lines)	Homo sapiens	GI50	=	316.23	nM	PMID[17154522]
NPT25903	Cell line	Panel renal (Carcinoma cell lines)	Homo sapiens	TGI	=	19952.62	nM	PMID[17154522]
NPT25905	Cell line	Panel breast (Carcinoma cell lines)	Homo sapiens	GI50	=	316.23	nM	PMID[17154522]
NPT25905	Cell line	Panel breast (Carcinoma cell lines)	Homo sapiens	TGI	=	7943.28	nM	PMID[17154522]
NPT27	Others	Unspecified	n.a.	IC50	=	26.7	ug.mL-1	PMID[17432904]
NPT27	Others	Unspecified	n.a.	IC50	=	28.4	ug.mL-1	PMID[17432904]
NPT27	Others	Unspecified	n.a.	IC50	=	31.0	nM	PMID[23215348]
NPT747	Organism	Acinetobacter baumannii	Acinetobacter baumannii	Inhibition	=	-6.71	%	DOI[10.6019/CHEMBL4296181]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference
-	Rattus norvegicus	LOEL	=	0.03	mg/L	ToxVal
-	Rattus norvegicus	LOEL	=	0.01	mg/L	ToxVal
-	Rattus norvegicus	LD50	=	1.0	mg.kg-1	PMID[412968]
-	Mus musculus	LD50	=	2.1	mg.kg-1	PMID[412968]
-	Mus musculus	LD50	=	2.1	mg.kg-1	PMID[430477]

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 NPC489610 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	20666
0.1-0.2	28531
0.2-0.3	625
0.3-0.4	27
0.4-0.5	2
0.5-0.6	3
0.6-0.7	2
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9677	High Similarity	NPC260909
0.7183	Intermediate Similarity	NPC485509
0.6901	Remote Similarity	NPC195788
0.6901	Remote Similarity	NPC237901
0.5789	Remote Similarity	NPC608514
0.5724	Remote Similarity	NPC277353
0.5724	Remote Similarity	NPC600057

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC489610 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	3959
0.1-0.2	5108
0.2-0.3	67
0.3-0.4	2
0.4-0.5	4
0.5-0.6	1
0.6-0.7	6
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD8459	Approved
0.9677	High Similarity	NPD8460	Phase 4
0.7183	Intermediate Similarity	NPD8465	Approved
0.6901	Remote Similarity	NPD8466	Phase 4
0.6901	Remote Similarity	NPD8467	Approved
0.6419	Remote Similarity	NPD8363	Approved
0.6216	Remote Similarity	NPD8364	Approved
0.6107	Remote Similarity	NPD8489	Phase 1
0.6093	Remote Similarity	NPD8365	Clinical (unspecified phase)
0.503	Remote Similarity	NPD8427	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