NPASS Compound

Natural Product: NPC160506

Natural Product ID	NPC160506
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Bevirimat
IUPAC Name	(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
Synonyms	Bevirimat; PA-457
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL404519
PubChem CID	457928
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0001553] Triterpenoids

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 98102 0 0 0 0 0 0 0 0999 V2000 5.8367 1.8505 1.1863 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8189 1.6903 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0607 1.8378 -0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2843 2.2340 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2448 3.5491 0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0264 4.5065 0.2247 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3730 3.8256 1.5733 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8059 1.2177 0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3892 2.3296 -1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5931 1.3865 -0.5918 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3893 1.2482 0.1282 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3888 2.2949 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9679 1.9351 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6112 0.5749 -0.6268 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4660 -0.3993 0.1243 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9204 -0.1763 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4537 -0.8336 1.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -0.9941 -0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1674 -1.8327 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2485 -2.0927 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2205 -1.1508 -0.3298 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8037 0.2915 -0.2648 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8152 1.1412 -0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2186 0.8799 -0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5647 -0.5792 -0.3890 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5210 -1.2285 0.4874 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4107 -0.5291 1.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7695 -2.6678 0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1542 -2.9346 1.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1306 -2.2751 0.4190 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9012 -0.8088 0.2139 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0915 -0.4112 -0.5689 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2039 -1.3427 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5488 -2.2138 1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5811 0.9579 -0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7182 1.7645 -1.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9295 1.4546 0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2331 -3.0733 -0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9875 -2.7560 -1.9665 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6779 -4.4017 -0.6243 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4870 -1.6354 -1.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8911 0.6600 -2.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8739 2.5951 -1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2051 0.8820 -1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6191 4.3595 2.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8938 1.4047 1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3376 1.3549 1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7017 0.1980 0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9336 2.8704 -2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6283 1.3206 -1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2479 2.8967 -0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6964 1.4588 1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5698 3.1967 0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4940 2.7378 -1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8044 1.7817 1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3291 2.7451 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1169 -0.3084 1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7443 -1.5313 1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6392 -0.0302 2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4350 -1.3112 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6990 -0.7515 -0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1484 -0.9300 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5319 -2.0544 -0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2732 -2.0460 -1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8179 -2.5150 0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1822 -2.0423 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5276 -3.1279 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8878 0.5874 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7373 1.1228 -2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6048 2.2159 -0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8775 1.2339 -1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5596 1.5194 0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5672 -0.9999 -1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1651 -1.0101 2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4455 -0.6701 2.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6589 0.5264 1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5515 -3.3876 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0710 -2.9265 1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3206 -4.0432 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2837 -2.7078 2.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9420 -0.3299 1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9293 -0.6481 -1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0716 -0.7900 0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5314 -2.0319 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9923 -3.2192 1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5367 -1.6637 1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4729 1.4233 -2.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0772 2.7785 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9370 1.0341 1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1675 1.1994 1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0903 2.5473 0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0690 -4.9321 -1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2301 -2.4700 -1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8122 -0.8767 -2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5648 -2.1072 -2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8837 -0.2757 -2.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9180 1.0927 -2.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2160 1.3616 -2.5907 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 4 8 1 0 4 9 1 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 15 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 1 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 32 35 1 0 35 36 2 0 35 37 1 0 30 38 1 6 38 39 2 0 38 40 1 0 21 41 1 6 14 42 1 6 16 11 1 0 26 21 1 0 34 30 1 0 22 14 1 0 31 25 1 0 3 43 1 0 3 44 1 0 7 45 1 0 8 46 1 0 8 47 1 0 8 48 1 0 9 49 1 0 9 50 1 0 9 51 1 0 11 52 1 1 12 53 1 0 12 54 1 0 13 55 1 0 13 56 1 0 15 57 1 1 17 58 1 0 17 59 1 0 17 60 1 0 18 61 1 0 18 62 1 0 18 63 1 0 19 64 1 0 19 65 1 0 20 66 1 0 20 67 1 0 22 68 1 1 23 69 1 0 23 70 1 0 24 71 1 0 24 72 1 0 25 73 1 6 27 74 1 0 27 75 1 0 27 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 1 32 82 1 6 33 83 1 0 33 84 1 0 34 85 1 0 34 86 1 0 36 87 1 0 36 88 1 0 37 89 1 0 37 90 1 0 37 91 1 0 40 92 1 0 41 93 1 0 41 94 1 0 41 95 1 0 42 96 1 0 42 97 1 0 42 98 1 0 M END

Standard InCHIKey	YJEJKUQEXFSVCJ-WRFMNRASSA-N
Standard InCHI	InChI=1S/C36H56O6/c1-21(2)22-12-17-36(30(40)41)19-18-34(8)23(28(22)36)10-11-25-33(7)15-14-26(42-27(37)20-31(3,4)29(38)39)32(5,6)24(33)13-16-35(25,34)9/h22-26,28H,1,10-20H2,2-9H3,(H,38,39)(H,40,41)/t22-,23+,24-,25+,26-,28+,33-,34+,35+,36-/m0/s1
SMILES	O=C(CC(C(=O)O)(C)C)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C(=O)O)C)C

Calculated Properties

Physi-Chem Properties

Molecular Weight:	584.41	Volume:	630.625 ? Van der Waals volume.
Dense:	0.927	LogP:	5.128 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	3.615 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.901 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	7.0	Rigid Bonds:	29.0
TPSA:	100.9 ? Topological Polar Surface Area.	H-Bond Acceptor:	6.0
H-Bond Donor:	2.0	Rings:	5.0
Heavy Atoms:	6.0

MedChem Properties

QED Drug-Likeness Score:	0.241	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	4.932	Fsp³:	0.861
MCE-18:	112.955 ? 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:	0.984	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.002 ? 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:	0.387	Promiscuous compounds:	0.308

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.253	MDCK Permeability:	-5.017
Pgp-inhibitor:	0.0	Pgp-substrate:	0.0
PAMPA:	0.946 ? 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%):	0.703	30% Bioavailability (F30%):	0.957
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.012	MRP1:	0.98
Plasma Protein Binding (PPB):	98.299%	Volume Distribution (VD):	-0.25
Fu:	1.551% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	0.993	BCRP inhibitor:	0.001
BSEP inhibitor:	0.051

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.2	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.008	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.922	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.0
HLM stability:	0.0 ? 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):

1.127

Half-life (T1/2):

1.515

ADMET: Toxicity

hERG Blockers:	0.016	hERG Blockers (10um):	0.012
Human Hepatotoxicity (H-HT):	0.742	Drug-induced Liver Injury (DILI):	0.759
AMES Toxicity:	0.111	Rat Oral Acute Toxicity:	0.155
Maximum Recommended Daily Dose:	0.397	Skin Sensitization:	0.961
Carcinogencity:	0.848	Eye Corrosion:	0.195
Eye Irritation:	0.733	Respiratory Toxicity:	0.85
Drug-induced Neurotoxicity:	0.015	Ototoxicity:	0.693
Hematotoxicity:	0.537	Drug-induced Nephrotoxicity:	0.93
Genotoxicity:	0.731	RPMI-8226 Immunitoxicity:	0.013
A549 Cytotoxicity:	0.004	Hek293 Cytotoxicity:	0.025
BCF:	0.555 ? 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:	3.748 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.329 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.589 ? 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
NPO28686	Syzygium claviflorum	Species	Myrtaceae	Eukaryota	n.a.	leaf	n.a.	PMID[8176401]
NPO28686	Syzygium claviflorum	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28686	Syzygium claviflorum	Species	Myrtaceae	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

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
IC50	37
Ratio EC50	5
EC50	75
Inhibition	8
PPB	1
IC100	1
Stability	1
Activity	45
FC	89
Ratio CC50/IC50	2
Ratio IC50	2
GI	3
Ratio	2
CC50	15
Tlag	3
CLd	3

Activity Type	# Activity
Individual protein	4
Cell line	37
Organism	205
Tissue	1
Unchecked	1
Single protein	9
Non-molecular	5
Others	30

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	10.87	%	DOI[10.6019/CHEMBL4495564]
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	26.33	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	-1.46	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT609	Individual protein	Human immunodeficiency virus type 1 protease	Human immunodeficiency virus 1	IC50	>	171000.0	nM	PMID[8676334]
NPT26022	Single protein	Gag-Pol polyprotein	Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)	Ratio EC50	=	97.0	n.a.	PMID[29631960]
NPT26022	Single protein	Gag-Pol polyprotein	Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)	EC50	=	970.0	nM	PMID[29631960]
NPT26022	Single protein	Gag-Pol polyprotein	Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)	EC50	=	10.0	nM	PMID[29631960]
NPT26022	Single protein	Gag-Pol polyprotein	Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)	IC50	=	552.0	nM	PMID[29631960]
NPT26022	Single protein	Gag-Pol polyprotein	Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)	EC50	=	1120.0	nM	PMID[29631960]
NPT26022	Single protein	Gag-Pol polyprotein	Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)	Ratio EC50	=	112.0	n.a.	PMID[29631960]
NPT26022	Single protein	Gag-Pol polyprotein	Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)	EC50	=	10.4	nM	PMID[29631960]
NPT26022	Single protein	Gag-Pol polyprotein	Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)	EC50	=	74.0	nM	PMID[29631960]
NPT604	Individual protein	Serum albumin	Homo sapiens	PPB	>	99.0	%	PMID[33201699]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT759	Cell line	H9	Homo sapiens	IC50	=	7000.0	nM	PMID[15501054]
NPT759	Cell line	H9	Homo sapiens	EC50	<	3500.0	nM	PMID[8676334]
NPT759	Cell line	H9	Homo sapiens	IC50	>	7000.0	nM	PMID[15501054]
NPT759	Cell line	H9	Homo sapiens	EC50	<	0.35	nM	PMID[20187635]
NPT25	Cell line	MT4	Homo sapiens	EC50	=	430.0	nM	PMID[16942019]
NPT25	Cell line	MT4	Homo sapiens	IC50	>	5000.0	nM	PMID[20673723]
NPT759	Cell line	H9	Homo sapiens	EC50	=	7.0	nM	PMID[16942019]
NPT759	Cell line	H9	Homo sapiens	IC50	>	42800.0	nM	PMID[16942019]
NPT25	Cell line	MT4	Homo sapiens	EC50	=	96.0	nM	PMID[16942019]
NPT460	Cell line	MT2	Homo sapiens	IC50	>	42780.0	nM	PMID[20329730]
NPT80	Cell line	Raji	Homo sapiens	Activity	=	60.0	%	PMID[19481937]
NPT80	Cell line	Raji	Homo sapiens	Activity	>	80.0	%	PMID[19481937]
NPT460	Cell line	MT2	Homo sapiens	IC50	=	42780.0	nM	PMID[20329730]
NPT759	Cell line	H9	Homo sapiens	EC50	=	0.35	nM	PMID[20187635]
NPT25	Cell line	MT4	Homo sapiens	IC50	=	15200.0	nM	PMID[21123066]
NPT1970	Cell line	THP-1	Homo sapiens	IC50	=	54000.0	nM	DOI[10.1039/C3MD00282A]
NPT460	Cell line	MT2	Homo sapiens	CC50	=	40000.0	nM	PMID[19388685]
NPT25	Cell line	MT4	Homo sapiens	CC50	=	14200.0	nM	PMID[22978745]
NPT25	Cell line	MT4	Homo sapiens	CC50	>	10000.0	nM	PMID[23379607]
NPT460	Cell line	MT2	Homo sapiens	CC50	>	10000.0	nM	PMID[25927586]
NPT25	Cell line	MT4	Homo sapiens	CC50	>	17000.0	nM	PMID[26598461]
NPT460	Cell line	MT2	Homo sapiens	CC50	=	16800.0	nM	PMID[26968652]
NPT460	Cell line	MT2	Homo sapiens	CC50	=	17000.0	nM	PMID[26988305]
NPT460	Cell line	MT2	Homo sapiens	CC50	=	16.8	nM	PMID[27326328]
NPT25	Cell line	MT4	Homo sapiens	CC50	=	15900.0	nM	PMID[30703659]
NPT25	Cell line	MT4	Homo sapiens	CC50	>	6840.0	nM	PMID[33214842]
NPT25	Cell line	MT4	Homo sapiens	CC50	>	2000.0	nM	PMID[33639343]
NPT460	Cell line	MT2	Homo sapiens	CC50	=	17000.0	nM	PMID[36441509]
NPT1114	Organism	Human immunodeficiency virus	Human immunodeficiency virus	EC50	<	0.35	nM	PMID[23399723]
NPT1114	Organism	Human immunodeficiency virus	Human immunodeficiency virus	EC50	>	0.35	nM	PMID[23399723]
NPT1114	Organism	Human immunodeficiency virus	Human immunodeficiency virus	EC50	=	10.3	nM	PMID[28850227]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	15.36	%	DOI[10.21203/rs.3.rs-23951/v1]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	0.13	%	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]
NPT28438	Unchecked	Unchecked	n.a.	FC	=	97.0	n.a.	PMID[36441509]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	>	17100.0	nM	PMID[16942019]
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	=	7200.0	nM	DOI[10.1039/C3MD00282A]
NPT633	Organism	Leishmania donovani	Leishmania donovani	GI	=	59.0	%	DOI[10.1039/C3MD00282A]
NPT633	Organism	Leishmania donovani	Leishmania donovani	GI	=	69.1	%	DOI[10.1039/C3MD00282A]
NPT633	Organism	Leishmania donovani	Leishmania donovani	GI	=	100.4	%	DOI[10.1039/C3MD00282A]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	65.0	nM	PMID[27676157]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	7710.0	nM	PMID[27676157]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	98.0	%	PMID[27676157]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	CC50	>	4500.0	nM	PMID[27676157]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC100	=	34.0	uM	PMID[8676334]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	<	0.35	nM	PMID[26968652]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	1.3	nM	PMID[20329730]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	=	7000.0	nM	PMID[20187635]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	11.0	nM	PMID[19388685]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Inhibition	=	90.0	%	PMID[17638699]
NPT621	Tissue	Plasma	Homo sapiens	Stability	=	95.0	day	PMID[17638699]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	-0.14	/ml	PMID[17638699]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	-0.47	/ml	PMID[17638699]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	-0.46	/ml	PMID[17638699]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	0.0031	/hr	PMID[17638699]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	0.0012	/hr	PMID[17638699]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	0.0016	/hr	PMID[17638699]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	0.14	/hr	PMID[17638699]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	0.028	/hr	PMID[17638699]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	0.0349	/hr	PMID[17638699]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	0.013	/hr	PMID[17638699]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	0.017	/hr	PMID[17638699]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	0.007	/hr	PMID[17638699]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	0.008	/hr	PMID[17638699]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	0.071	/hr	PMID[17638699]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	0.024	/hr	PMID[17638699]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	137.8	n.a.	PMID[17638699]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	126.0	n.a.	PMID[17638699]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	80.2	n.a.	PMID[17638699]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	0.00119	ug.mL-1	PMID[17638699]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	0.00035	ug.mL-1	PMID[17638699]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	0.00055	ug.mL-1	PMID[17638699]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	5.13	/ml	PMID[17638699]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	4.59	/ml	PMID[17638699]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	4.46	/ml	PMID[17638699]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	1340.0	ml/hr	PMID[17638699]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	1856.6	ml/hr	PMID[17638699]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	320.7	ml/hr	PMID[17638699]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	=	130.0	nM	PMID[19526990]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	96.0	nM	PMID[20673723]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	>	100.0	n.a.	PMID[20308382]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	36.0	n.a.	PMID[20308382]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	11.0	n.a.	PMID[20308382]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	5.2	n.a.	PMID[20308382]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	4.7	n.a.	PMID[20308382]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	4.6	n.a.	PMID[20308382]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	2.2	n.a.	PMID[20308382]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	2.1	n.a.	PMID[20308382]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	1.8	n.a.	PMID[20308382]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	1.3	n.a.	PMID[20308382]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	1.2	n.a.	PMID[19223634]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	1.0	n.a.	PMID[20308382]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	0.9	n.a.	PMID[19223634]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	34.0	nM	PMID[20308382]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	0.7	n.a.	PMID[20308382]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	52.2	n.a.	PMID[19223634]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	>	151.4	n.a.	PMID[19223634]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	0.6	n.a.	PMID[20308382]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	0.4	n.a.	PMID[20308382]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	82.0	nM	PMID[21123066]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	=	10.0	nM	PMID[25927586]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	1.7	n.a.	PMID[19223634]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	1.5	n.a.	PMID[19223634]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	1.9	n.a.	PMID[19223634]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	2.3	n.a.	PMID[19223634]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	4.5	n.a.	PMID[19223634]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	5.6	n.a.	PMID[19223634]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	9.3	n.a.	PMID[19223634]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	9.8	n.a.	PMID[19223634]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	>	76.1	n.a.	PMID[19223634]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	>	83.2	n.a.	PMID[19223634]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	>	106.1	n.a.	PMID[19223634]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	>	106.4	n.a.	PMID[19223634]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	>	113.7	n.a.	PMID[19223634]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	>	116.6	n.a.	PMID[19223634]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	>	119.5	n.a.	PMID[19223634]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	>	125.4	n.a.	PMID[19223634]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	1.1	n.a.	PMID[19223634]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	37.6	n.a.	PMID[19223634]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	>	77.5	n.a.	PMID[19223634]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	65.5	n.a.	PMID[19223634]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	45.8	n.a.	PMID[19223634]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	25.3	n.a.	PMID[19223634]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	>	113.0	n.a.	PMID[19223634]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	10.9	n.a.	PMID[19223634]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	52.0	n.a.	PMID[19223634]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	>	115.1	n.a.	PMID[19223634]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	>	111.0	n.a.	PMID[19223634]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	>	122.5	n.a.	PMID[19223634]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	>	130.6	n.a.	PMID[19223634]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	>	157.2	n.a.	PMID[19223634]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	>	144.3	n.a.	PMID[19223634]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	>	132.3	n.a.	PMID[19223634]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	9.0	nM	PMID[19805571]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	290.0	nM	PMID[19805571]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	>	1000.0	nM	PMID[19805571]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	32.0	n.a.	PMID[19805571]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	>	111.0	n.a.	PMID[19805571]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	0.5	nM	PMID[20660667]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	0.05	nM	PMID[20660667]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	0.005	nM	PMID[20660667]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	<	10.0	nM	PMID[26988305]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	76.0	nM	PMID[22818973]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	>	4000.0	nM	PMID[22818973]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	=	87.0	nM	PMID[22978745]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	0.35	nM	PMID[26968652]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	0.2999	nM	DOI[10.1007/s00044-010-9467-2]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	>	6800.0	nM	PMID[23379607]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	>	5000.0	nM	PMID[23379607]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	=	76.0	nM	PMID[23379607]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	=	40.0	nM	PMID[23399723]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Inhibition	>	50.0	%	PMID[25927586]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	75.0	nM	PMID[26598461]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	10.0	nM	PMID[26988305]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	974.0	nM	PMID[26988305]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	97.4	n.a.	PMID[26968652]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	553.0	nM	PMID[26988305]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	>	10000.0	nM	PMID[26988305]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	1810.0	nM	PMID[26988305]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	40.0	nM	PMID[26988305]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	77.0	nM	PMID[26988305]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	0.72	log10/ml	PMID[27326328]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio IC50	=	118.62	n.a.	PMID[27676157]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio	=	52.0	n.a.	PMID[28454672]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	26.0	nM	PMID[30703659]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	552.0	nM	PMID[33508465]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	=	64.57	nM	PMID[33639343]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	=	65.0	nM	PMID[33639343]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	=	65.0	nM	PMID[38107170]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	>	10000.0	nM	PMID[36441509]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	10.0	nM	PMID[36441509]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	552.0	nM	PMID[36441509]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	970.0	nM	PMID[36441509]
NPT2	Others	Unspecified	n.a.	EC50	>	17100.0	nM	PMID[16942019]
NPT2	Others	Unspecified	n.a.	Activity	=	6.1	%	PMID[24411124]
NPT2	Others	Unspecified	n.a.	Activity	=	36.1	%	PMID[24411124]
NPT2	Others	Unspecified	n.a.	Activity	=	74.2	%	PMID[24411124]
NPT2	Others	Unspecified	n.a.	Activity	=	96.5	%	PMID[24411124]
NPT2	Others	Unspecified	n.a.	IC50	=	396.0	molar ratio	PMID[24411124]
NPT2	Others	Unspecified	n.a.	IC50	=	9200.0	nM	PMID[21856154]
NPT2	Others	Unspecified	n.a.	IC50	=	26290.0	nM	PMID[21856154]
NPT2	Others	Unspecified	n.a.	Ratio CC50/IC50	=	775.0	n.a.	PMID[23399723]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	7.5	n.a.	DOI[10.1039/C3MD00282A]
NPT2	Others	Unspecified	n.a.	Ratio CC50/IC50	>	1000.0	n.a.	PMID[25927586]
NPT2	Others	Unspecified	n.a.	Ratio	=	1.6	n.a.	PMID[26968652]
NPT2	Others	Unspecified	n.a.	EC50	=	552.0	nM	PMID[27326328]
NPT2	Others	Unspecified	n.a.	EC50	=	1291.0	nM	PMID[27326328]
NPT2	Others	Unspecified	n.a.	EC50	=	10.0	nM	PMID[27326328]
NPT2	Others	Unspecified	n.a.	EC50	>	10000.0	nM	PMID[27326328]
NPT2	Others	Unspecified	n.a.	EC50	=	74.0	nM	PMID[27326328]
NPT2	Others	Unspecified	n.a.	EC50	=	7.0	nM	PMID[27326328]
NPT2	Others	Unspecified	n.a.	EC50	=	1810.0	nM	PMID[27326328]
NPT2	Others	Unspecified	n.a.	EC50	=	1114.0	nM	PMID[27326328]
NPT2	Others	Unspecified	n.a.	EC50	=	40.0	nM	PMID[27326328]
NPT2	Others	Unspecified	n.a.	EC50	=	77.0	nM	PMID[27326328]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	16.7	%	PMID[17576843]
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	50.0	%	PMID[17576843]
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	33.3	%	PMID[17576843]
NPT605	Organism	Homo sapiens	Homo sapiens	Tlag	=	0.18	hr	PMID[17638699]
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	104.0	n.a.	PMID[17638699]
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	121.0	n.a.	PMID[17638699]
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	-15.0	n.a.	PMID[17638699]
NPT605	Organism	Homo sapiens	Homo sapiens	Tlag	=	0.2	hr	PMID[17638699]
NPT605	Organism	Homo sapiens	Homo sapiens	Tlag	=	0.15	hr	PMID[17638699]
NPT605	Organism	Homo sapiens	Homo sapiens	CLd	=	0.48	L/hr	PMID[17638699]
NPT605	Organism	Homo sapiens	Homo sapiens	CLd	=	0.45	L/hr	PMID[17638699]

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

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 NPC160506 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	22857
0.1-0.2	23274
0.2-0.3	3198
0.3-0.4	379
0.4-0.5	91
0.5-0.6	38
0.6-0.7	14
0.7-0.8	1
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8983	High Similarity	NPC4309
0.7077	Intermediate Similarity	NPC271974
0.7077	Intermediate Similarity	NPC247312
0.6709	Remote Similarity	NPC248287
0.6709	Remote Similarity	NPC234548
0.6667	Remote Similarity	NPC478841
0.6667	Remote Similarity	NPC488166
0.6543	Remote Similarity	NPC8102
0.6543	Remote Similarity	NPC66894
0.6418	Remote Similarity	NPC31031
0.6406	Remote Similarity	NPC68828
0.6364	Remote Similarity	NPC192744
0.6324	Remote Similarity	NPC201655
0.6269	Remote Similarity	NPC264317
0.6269	Remote Similarity	NPC294438
0.6163	Remote Similarity	NPC205392
0.6163	Remote Similarity	NPC105942
0.5942	Remote Similarity	NPC488164
0.5942	Remote Similarity	NPC264005
0.5909	Remote Similarity	NPC246445
0.5714	Remote Similarity	NPC488506
0.5714	Remote Similarity	NPC220498
0.5676	Remote Similarity	NPC600907
0.5652	Remote Similarity	NPC119743
0.5647	Remote Similarity	NPC475138
0.5616	Remote Similarity	NPC486704
0.5556	Remote Similarity	NPC16377
0.5517	Remote Similarity	NPC51947
0.5493	Remote Similarity	NPC24772
0.5493	Remote Similarity	NPC213832
0.5479	Remote Similarity	NPC601275
0.5455	Remote Similarity	NPC101863
0.5441	Remote Similarity	NPC305835
0.5405	Remote Similarity	NPC488165
0.5352	Remote Similarity	NPC80590
0.5342	Remote Similarity	NPC151191
0.5333	Remote Similarity	NPC608379
0.5319	Remote Similarity	NPC204392
0.5278	Remote Similarity	NPC211162
0.5278	Remote Similarity	NPC183374
0.527	Remote Similarity	NPC475061
0.5244	Remote Similarity	NPC486709
0.5238	Remote Similarity	NPC88744
0.5211	Remote Similarity	NPC98270
0.5205	Remote Similarity	NPC195395
0.52	Remote Similarity	NPC474728
0.5155	Remote Similarity	NPC275668
0.5139	Remote Similarity	NPC5280
0.5139	Remote Similarity	NPC611062
0.5072	Remote Similarity	NPC475509
0.5068	Remote Similarity	NPC291373
0.5068	Remote Similarity	NPC261616
0.5067	Remote Similarity	NPC474719
0.5059	Remote Similarity	NPC486699
0.5053	Remote Similarity	NPC240734

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC160506 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	5822
0.1-0.2	3245
0.2-0.3	74
0.3-0.4	5
0.4-0.5	1
0.5-0.6	0
0.6-0.7	1
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	Drug ID	Developmental Stage
1.0	High Similarity	NPD8035	Phase 2
0.75	Intermediate Similarity	NPD8034	Phase 2
0.6269	Remote Similarity	NPD7520	Phase 1

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