NPASS Compound

Structure

CID189261 OpenBabel06191715572D 48 50 0 0 1 0 0 0 0 0999 V2000 -1.5320 4.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8410 4.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2687 5.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5256 4.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9140 5.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6571 6.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9875 -0.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 3.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0561 -3.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8554 -4.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -1.0933 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2198 5.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4381 -4.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 -2.4945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1197 4.8824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3517 -5.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3336 -3.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8314 4.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 -2.7024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8628 4.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4562 -6.2197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9629 5.9628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5745 5.2425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1607 -4.6374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1426 -3.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5246 -5.2251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3554 -3.6160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4277 4.3155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2274 -3.1637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3276 5.8606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0393 3.5953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1246 0.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3544 2.1502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9822 0.6097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2120 1.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9385 0.1939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3981 2.5660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 -1.8364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1683 1.3800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.1465 1.1720 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.1902 1.5879 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 7.6082 6.0139 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 23 1 0 0 0 0 6 48 1 0 0 0 0 7 40 1 0 0 0 0 8 21 1 0 0 0 0 8 41 1 0 0 0 0 9 25 2 0 0 0 0 9 26 1 0 0 0 0 10 27 2 0 0 0 0 10 28 1 0 0 0 0 11 7 1 6 0 0 0 11 15 1 0 0 0 0 11 42 1 0 0 0 0 12 23 2 3 0 0 0 12 29 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 14 30 1 1 0 0 0 15 43 1 1 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 31 1 1 0 0 0 17 22 1 0 0 0 0 17 25 1 0 0 0 0 18 26 2 0 0 0 0 18 28 1 0 0 0 0 19 24 2 3 0 0 0 19 32 1 0 0 0 0 20 28 1 6 0 0 0 20 42 1 0 0 0 0 33 45 1 0 0 0 0 34 45 1 0 0 0 0 35 45 2 0 0 0 0 36 46 1 0 0 0 0 37 46 2 0 0 0 0 38 47 1 0 0 0 0 39 47 2 0 0 0 0 40 46 1 0 0 0 0 41 47 1 0 0 0 0 43 45 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	767.12
Volume:	625.896
LogP:	-3.541
LogD:	-1.67
LogS:	-0.92
# Rotatable Bonds:	20
TPSA:	337.81
# H-Bond Aceptor:	23
# H-Bond Donor:	7
# Rings:	3
# Heavy Atoms:	27

MedChem Properties

QED Drug-Likeness Score:	0.047
Synthetic Accessibility Score:	6.41
Fsp3:	0.667
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	1
Golden Triangle Rule:	Rejected
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-6.595
MDCK Permeability:	3.4519878227001755e-06
Pgp-inhibitor:	0.0
Pgp-substrate:	0.903
Human Intestinal Absorption (HIA):	0.937
20% Bioavailability (F20%):	1.0
30% Bioavailability (F30%):	0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.368
Plasma Protein Binding (PPB):	20.025726318359375%
Volume Distribution (VD):	0.394
Pgp-substrate:	77.57894134521484%

ADMET: Metabolism

CYP1A2-inhibitor:	0.0
CYP1A2-substrate:	0.065
CYP2C19-inhibitor:	0.039
CYP2C19-substrate:	0.022
CYP2C9-inhibitor:	0.006
CYP2C9-substrate:	0.167
CYP2D6-inhibitor:	0.008
CYP2D6-substrate:	0.031
CYP3A4-inhibitor:	0.002
CYP3A4-substrate:	0.002

ADMET: Excretion

Clearance (CL):	1.756
Half-life (T1/2):	0.936

ADMET: Toxicity

hERG Blockers:	0.024
Human Hepatotoxicity (H-HT):	0.319
Drug-inuced Liver Injury (DILI):	0.967
AMES Toxicity:	0.221
Rat Oral Acute Toxicity:	0.027
Maximum Recommended Daily Dose:	0.962
Skin Sensitization:	0.218
Carcinogencity:	0.423
Eye Corrosion:	0.003
Eye Irritation:	0.006
Respiratory Toxicity:	0.786

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs

Natural Product: NPC189261

Natural Product ID:	NPC189261
*Common Name:**	Coenzyme_A
IUPAC Name:	[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate
Synonyms:	CoASH; Coenzyme A
Standard InCHIKey:	RGJOEKWQDUBAIZ-IBOSZNHHSA-N
Standard InCHI:	InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
SMILES:	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)OP(=O)(O)O)[C@H](C(=NCCC(=NCCS)O)O)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL1213327
PubChem CID:	87642
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000289] Nucleosides, nucleotides, and analogues [CHEMONTID:0001506] Purine nucleotides [CHEMONTID:0001544] Purine ribonucleotides [CHEMONTID:0000026] Purine ribonucleoside bisphosphates [CHEMONTID:0002209] Purine ribonucleoside 3',5'-bisphosphates [CHEMONTID:0001143] Coenzyme A and derivatives

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	DOI[10.1016/0006-291X(79)91731-5]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	DOI[10.1093/emboj/18.8.2021]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1172/JCI16309]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1371/journal.pone.0115359]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[10557354]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[1091286]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[10977898]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[1100617]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[11034610]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[11419736]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[11530998]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[11745165]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[11750815]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[1175644]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[12369847]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[12391014]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[12467448]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[12805358]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[12812989]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[12840027]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[12878451]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	ChEBI[131529]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[13610867]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[13831814]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[14973046]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[15031653]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[15084647]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[1521032]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[15230696]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[15292242]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[15314235]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[15610037]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[16112079]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[1644759]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[16630633]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[16770722]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[1687010]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[170247]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[17116739]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[17190852]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[17765195]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[17875433]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[179975]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[18311922]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[18544912]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[18799520]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[19026742]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[19425150]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[19514719]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[19561621]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[19961175]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[20506249]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[20601097]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	faeces	n.a.	PMID[20708442]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	urine	n.a.	PMID[20708442]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	bile	n.a.	PMID[20708442]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[20876113]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[21437340]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[21798258]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[21988831]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[22289691]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[2268561]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[22711758]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[22855027]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[23315938]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[23537328]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[23676670]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[23717534]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[23752203]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[23810710]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[23811455]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[23868375]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[23919613]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[24101735]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[241475]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[24206068]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[24399466]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[24494566]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[24558969]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[24783849]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[24816727]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[24831709]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[24939187]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[24966042]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[24967680]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[25114169]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[25181601]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[25293588]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[2543976]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[25644343]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[25867074]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[26195826]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[26236990]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[26337258]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[26670289]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[26826371]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[27471436]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[29897754]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[30302998]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[3179836]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[318639]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[3283102]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[347637]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[398096]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[4696527]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[4877125]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[4879561]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[4908789]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[5332408]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[5432584]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[6102982]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[6121420]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[6284709]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[6338507]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[6780563]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[7042909]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[7601837]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[8600370]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[8852895]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[8987136]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[9192820]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[9470222]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[9800648]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	Database[MetaboLights]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	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	NP ID	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	6
Kd	1
Ki	3
Others	9

Activity Type	# Activity
Individual Protein	4
ORGANISM	3
Others	7
SINGLE PROTEIN	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT4219	Individual Protein	Choline acetylase	Homo sapiens	Ki	=	75000.0	nM	PMID[525467]
NPT4248	Individual Protein	Histone acetyltransferase KAT5	Homo sapiens	IC50	=	82270.0	nM	PMID[525468]
NPT1079	Individual Protein	Histone acetyltransferase p300	Homo sapiens	IC50	=	45940.0	nM	PMID[525468]
NPT1080	Individual Protein	Histone acetyltransferase PCAF	Homo sapiens	IC50	=	41910.0	nM	PMID[525468]
NPT2	Others	Unspecified		IC50	=	68580.0	nM	PMID[525468]
NPT2	Others	Unspecified		Kcat	=	19523.0	/s	PMID[525469]
NPT2	Others	Unspecified		FC	=	10.0	n.a.	PMID[525469]
NPT2	Others	Unspecified		Ki	=	1480.0	nM	PMID[525469]
NPT2	Others	Unspecified		IC50	=	1200.0	nM	PMID[525469]
NPT2	Others	Unspecified		Ki	=	4900.0	nM	PMID[525469]
NPT2	Others	Unspecified		IC50	=	1250.0	nM	PMID[525469]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	29.03	%	PMID[525470]
NPT20556	SINGLE PROTEIN	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	7.851	%	PMID[525471]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	0.03	%	PMID[525472]
NPT27174	SINGLE PROTEIN	N-alpha-acetyltransferase 50	Homo sapiens	K	=	2.0	10'5/M/s	PMID[525473]
NPT27174	SINGLE PROTEIN	N-alpha-acetyltransferase 50	Homo sapiens	K	=	3.2	10'-2/s	PMID[525473]
NPT27174	SINGLE PROTEIN	N-alpha-acetyltransferase 50	Homo sapiens	T1/2	=	0.006667	hr	PMID[525473]
NPT27174	SINGLE PROTEIN	N-alpha-acetyltransferase 50	Homo sapiens	Kd	=	156.0	nM	PMID[525473]

☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.

Chemically structural similarity: I. Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC189261 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	637
0.1-0.2	25352
0.2-0.3	11800
0.3-0.4	3983
0.4-0.5	639
0.5-0.6	138
0.6-0.7	59
0.7-0.8	42
0.8-0.85	31
0.85-0.9	14
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.8987	High Similarity	NPC226245
0.8981	High Similarity	NPC174802
0.8917	High Similarity	NPC130586
0.8917	High Similarity	NPC164952
0.879	High Similarity	NPC85689
0.879	High Similarity	NPC185991
0.879	High Similarity	NPC211025
0.879	High Similarity	NPC161224
0.875	High Similarity	NPC316618
0.8734	High Similarity	NPC321814
0.8679	High Similarity	NPC302778
0.8679	High Similarity	NPC212551
0.8599	High Similarity	NPC121222
0.8598	High Similarity	NPC323091
0.8571	High Similarity	NPC224076
0.8471	Intermediate Similarity	NPC189068
0.8418	Intermediate Similarity	NPC309832
0.8418	Intermediate Similarity	NPC219313
0.8412	Intermediate Similarity	NPC326529
0.8408	Intermediate Similarity	NPC107374
0.8408	Intermediate Similarity	NPC21448
0.8408	Intermediate Similarity	NPC156461
0.8363	Intermediate Similarity	NPC319100
0.8363	Intermediate Similarity	NPC324198
0.8354	Intermediate Similarity	NPC164665
0.8313	Intermediate Similarity	NPC136349
0.8302	Intermediate Similarity	NPC269827
0.828	Intermediate Similarity	NPC229974
0.8225	Intermediate Similarity	NPC324033
0.8225	Intermediate Similarity	NPC321458
0.8182	Intermediate Similarity	NPC239737
0.8176	Intermediate Similarity	NPC326082
0.8166	Intermediate Similarity	NPC261595
0.816	Intermediate Similarity	NPC328479
0.816	Intermediate Similarity	NPC472816
0.8153	Intermediate Similarity	NPC209525
0.8153	Intermediate Similarity	NPC317821
0.8153	Intermediate Similarity	NPC161659
0.8133	Intermediate Similarity	NPC195140
0.805	Intermediate Similarity	NPC314152
0.7975	Intermediate Similarity	NPC129756
0.7939	Intermediate Similarity	NPC207633
0.7849	Intermediate Similarity	NPC325906
0.7791	Intermediate Similarity	NPC324484
0.7751	Intermediate Similarity	NPC54320
0.7751	Intermediate Similarity	NPC313754
0.7751	Intermediate Similarity	NPC311197
0.7711	Intermediate Similarity	NPC150853
0.7692	Intermediate Similarity	NPC52238
0.7688	Intermediate Similarity	NPC33996
0.7688	Intermediate Similarity	NPC30326
0.7683	Intermediate Similarity	NPC232408
0.7683	Intermediate Similarity	NPC64705
0.7622	Intermediate Similarity	NPC317746
0.7622	Intermediate Similarity	NPC177169
0.7584	Intermediate Similarity	NPC313897
0.7562	Intermediate Similarity	NPC320818
0.7561	Intermediate Similarity	NPC318590
0.7561	Intermediate Similarity	NPC251233
0.7561	Intermediate Similarity	NPC211820
0.7515	Intermediate Similarity	NPC89147
0.7515	Intermediate Similarity	NPC274384
0.7471	Intermediate Similarity	NPC14590
0.7442	Intermediate Similarity	NPC93365
0.7439	Intermediate Similarity	NPC186619
0.7294	Intermediate Similarity	NPC326694
0.7263	Intermediate Similarity	NPC290959
0.7134	Intermediate Similarity	NPC61198
0.7112	Intermediate Similarity	NPC24589
0.709	Intermediate Similarity	NPC282458
0.709	Intermediate Similarity	NPC78941
0.7073	Intermediate Similarity	NPC262926
0.7011	Intermediate Similarity	NPC321052
0.7	Intermediate Similarity	NPC313514
0.6909	Remote Similarity	NPC319221
0.6887	Remote Similarity	NPC107160
0.6882	Remote Similarity	NPC74306
0.6882	Remote Similarity	NPC315642
0.6848	Remote Similarity	NPC324009
0.6774	Remote Similarity	NPC158055
0.675	Remote Similarity	NPC276373
0.6739	Remote Similarity	NPC168702
0.6739	Remote Similarity	NPC125659
0.6716	Remote Similarity	NPC5802
0.6685	Remote Similarity	NPC33382
0.6683	Remote Similarity	NPC157821
0.6636	Remote Similarity	NPC21461
0.6578	Remote Similarity	NPC222174
0.6527	Remote Similarity	NPC104011
0.6378	Remote Similarity	NPC321393
0.6326	Remote Similarity	NPC250178
0.6284	Remote Similarity	NPC472834
0.622	Remote Similarity	NPC327579
0.6188	Remote Similarity	NPC160666
0.6163	Remote Similarity	NPC57279
0.6036	Remote Similarity	NPC248007
0.602	Remote Similarity	NPC164845
0.6013	Remote Similarity	NPC476564
0.6	Remote Similarity	NPC217656
0.5972	Remote Similarity	NPC103388
0.5967	Remote Similarity	NPC89139
0.5955	Remote Similarity	NPC296437
0.5954	Remote Similarity	NPC246193
0.5924	Remote Similarity	NPC174114
0.5924	Remote Similarity	NPC87981
0.5922	Remote Similarity	NPC470266
0.587	Remote Similarity	NPC244700
0.5858	Remote Similarity	NPC139776
0.5856	Remote Similarity	NPC476433
0.5856	Remote Similarity	NPC476528
0.585	Remote Similarity	NPC473585
0.5847	Remote Similarity	NPC314774
0.5847	Remote Similarity	NPC324815
0.5847	Remote Similarity	NPC315126
0.5824	Remote Similarity	NPC476013
0.5824	Remote Similarity	NPC476520
0.5824	Remote Similarity	NPC476522
0.5824	Remote Similarity	NPC474986
0.582	Remote Similarity	NPC472833
0.5815	Remote Similarity	NPC476408
0.5813	Remote Similarity	NPC265111
0.5792	Remote Similarity	NPC476521
0.5771	Remote Similarity	NPC287876
0.5732	Remote Similarity	NPC312187
0.5732	Remote Similarity	NPC4837
0.5729	Remote Similarity	NPC472832
0.5729	Remote Similarity	NPC18308
0.5714	Remote Similarity	NPC14330
0.5646	Remote Similarity	NPC313504

Chemically structural similarity: II. Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC189261 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	159
0.1-0.2	2028
0.2-0.3	3343
0.3-0.4	2362
0.4-0.5	910
0.5-0.6	175
0.6-0.7	115
0.7-0.8	36
0.8-0.85	16
0.85-0.9	5
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9398	High Similarity	NPD6417	Clinical (unspecified phase)
0.8981	High Similarity	NPD339	Approved
0.8917	High Similarity	NPD338	Approved
0.879	High Similarity	NPD283	Approved
0.875	High Similarity	NPD1412	Clinical (unspecified phase)
0.8679	High Similarity	NPD242	Approved
0.8571	High Similarity	NPD169	Phase 2
0.8409	Intermediate Similarity	NPD2632	Approved
0.8409	Intermediate Similarity	NPD2631	Clinical (unspecified phase)
0.8409	Intermediate Similarity	NPD2630	Approved
0.8408	Intermediate Similarity	NPD250	Approved
0.8408	Intermediate Similarity	NPD249	Approved
0.8405	Intermediate Similarity	NPD2624	Phase 2
0.8383	Intermediate Similarity	NPD7988	Suspended
0.8363	Intermediate Similarity	NPD4171	Clinical (unspecified phase)
0.8333	Intermediate Similarity	NPD3107	Discontinued
0.8313	Intermediate Similarity	NPD548	Clinical (unspecified phase)
0.8302	Intermediate Similarity	NPD195	Approved
0.8302	Intermediate Similarity	NPD186	Discovery
0.8276	Intermediate Similarity	NPD4744	Clinical (unspecified phase)
0.8218	Intermediate Similarity	NPD4716	Approved
0.8204	Intermediate Similarity	NPD3083	Approved
0.8182	Intermediate Similarity	NPD2646	Discontinued
0.8166	Intermediate Similarity	NPD247	Clinical (unspecified phase)
0.811	Intermediate Similarity	NPD1750	Clinical (unspecified phase)
0.811	Intermediate Similarity	NPD1369	Phase 2
0.805	Intermediate Similarity	NPD185	Approved
0.8012	Intermediate Similarity	NPD2647	Phase 3
0.7989	Intermediate Similarity	NPD5666	Phase 2
0.7964	Intermediate Similarity	NPD1732	Phase 3
0.795	Intermediate Similarity	NPD166	Approved
0.7925	Intermediate Similarity	NPD193	Suspended
0.7849	Intermediate Similarity	NPD1776	Approved
0.7849	Intermediate Similarity	NPD1777	Approved
0.7751	Intermediate Similarity	NPD216	Approved
0.7751	Intermediate Similarity	NPD218	Approved
0.7751	Intermediate Similarity	NPD220	Clinical (unspecified phase)
0.7751	Intermediate Similarity	NPD217	Approved
0.7751	Intermediate Similarity	NPD219	Phase 3
0.7622	Intermediate Similarity	NPD7158	Phase 1
0.7596	Intermediate Similarity	NPD5682	Phase 3
0.7596	Intermediate Similarity	NPD5683	Clinical (unspecified phase)
0.7596	Intermediate Similarity	NPD5684	Clinical (unspecified phase)
0.7574	Intermediate Similarity	NPD213	Clinical (unspecified phase)
0.7574	Intermediate Similarity	NPD214	Approved
0.7442	Intermediate Similarity	NPD546	Clinical (unspecified phase)
0.7399	Intermediate Similarity	NPD4074	Clinical (unspecified phase)
0.7396	Intermediate Similarity	NPD3085	Phase 1
0.738	Intermediate Similarity	NPD4054	Clinical (unspecified phase)
0.7353	Intermediate Similarity	NPD3086	Phase 3
0.7297	Intermediate Similarity	NPD1692	Approved
0.7296	Intermediate Similarity	NPD9633	Phase 3
0.725	Intermediate Similarity	NPD248	Discontinued
0.725	Intermediate Similarity	NPD9632	Phase 3
0.7169	Intermediate Similarity	NPD3695	Approved
0.7169	Intermediate Similarity	NPD3696	Approved
0.7143	Intermediate Similarity	NPD4240	Approved
0.7134	Intermediate Similarity	NPD252	Clinical (unspecified phase)
0.7125	Intermediate Similarity	NPD870	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD9408	Phase 3
0.7066	Intermediate Similarity	NPD549	Approved
0.7022	Intermediate Similarity	NPD516	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD7138	Phase 2
0.695	Remote Similarity	NPD2877	Clinical (unspecified phase)
0.695	Remote Similarity	NPD2876	Phase 3
0.6882	Remote Similarity	NPD582	Approved
0.6881	Remote Similarity	NPD2824	Phase 2
0.6867	Remote Similarity	NPD194	Clinical (unspecified phase)
0.6859	Remote Similarity	NPD1063	Phase 2
0.6857	Remote Similarity	NPD353	Discontinued
0.6818	Remote Similarity	NPD536	Clinical (unspecified phase)
0.6816	Remote Similarity	NPD2965	Clinical (unspecified phase)
0.68	Remote Similarity	NPD3708	Phase 2
0.6779	Remote Similarity	NPD5080	Phase 2
0.6774	Remote Similarity	NPD6840	Approved
0.6731	Remote Similarity	NPD5079	Phase 2
0.665	Remote Similarity	NPD4495	Phase 1
0.6573	Remote Similarity	NPD6381	Phase 2
0.6545	Remote Similarity	NPD1046	Clinical (unspecified phase)
0.6514	Remote Similarity	NPD171	Discontinued
0.6507	Remote Similarity	NPD2902	Phase 2
0.6507	Remote Similarity	NPD2903	Clinical (unspecified phase)
0.645	Remote Similarity	NPD545	Clinical (unspecified phase)
0.6444	Remote Similarity	NPD231	Clinical (unspecified phase)
0.6354	Remote Similarity	NPD9605	Phase 3
0.6316	Remote Similarity	NPD209	Clinical (unspecified phase)
0.6258	Remote Similarity	NPD9606	Approved
0.622	Remote Similarity	NPD9607	Approved
0.6201	Remote Similarity	NPD1730	Discontinued
0.62	Remote Similarity	NPD207	Discontinued
0.62	Remote Similarity	NPD2152	Clinical (unspecified phase)
0.6163	Remote Similarity	NPD547	Clinical (unspecified phase)
0.6158	Remote Similarity	NPD2253	Discontinued
0.6158	Remote Similarity	NPD1430	Approved
0.6158	Remote Similarity	NPD1431	Approved
0.6138	Remote Similarity	NPD527	Clinical (unspecified phase)
0.6121	Remote Similarity	NPD307	Approved
0.6106	Remote Similarity	NPD7502	Clinical (unspecified phase)
0.6085	Remote Similarity	NPD5768	Phase 2
0.6084	Remote Similarity	NPD9409	Discontinued
0.6044	Remote Similarity	NPD775	Approved
0.6036	Remote Similarity	NPD9084	Phase 2
0.6034	Remote Similarity	NPD1058	Discontinued
0.6	Remote Similarity	NPD1119	Phase 2
0.5989	Remote Similarity	NPD7531	Clinical (unspecified phase)
0.5989	Remote Similarity	NPD1808	Phase 1
0.5983	Remote Similarity	NPD8250	Phase 2
0.5976	Remote Similarity	NPD9374	Approved
0.5952	Remote Similarity	NPD4458	Phase 2
0.5952	Remote Similarity	NPD4459	Clinical (unspecified phase)
0.5951	Remote Similarity	NPD9373	Approved
0.5947	Remote Similarity	NPD5627	Approved
0.5943	Remote Similarity	NPD9083	Clinical (unspecified phase)
0.592	Remote Similarity	NPD282	Approved
0.5876	Remote Similarity	NPD1120	Approved
0.5876	Remote Similarity	NPD1121	Approved
0.5874	Remote Similarity	NPD6036	Suspended
0.586	Remote Similarity	NPD7842	Phase 2
0.5849	Remote Similarity	NPD5486	Discontinued
0.5833	Remote Similarity	NPD2593	Clinical (unspecified phase)
0.5823	Remote Similarity	NPD5171	Clinical (unspecified phase)
0.5813	Remote Similarity	NPD6023	Discontinued
0.581	Remote Similarity	NPD799	Phase 1
0.5771	Remote Similarity	NPD8829	Clinical (unspecified phase)
0.5767	Remote Similarity	NPD5458	Discontinued
0.5754	Remote Similarity	NPD6112	Approved
0.5747	Remote Similarity	NPD1128	Approved
0.5747	Remote Similarity	NPD1127	Approved
0.5746	Remote Similarity	NPD1118	Discontinued
0.5708	Remote Similarity	NPD5665	Clinical (unspecified phase)
0.569	Remote Similarity	NPD515	Phase 1
0.5684	Remote Similarity	NPD3849	Clinical (unspecified phase)
0.5683	Remote Similarity	NPD1117	Clinical (unspecified phase)
0.5674	Remote Similarity	NPD4715	Clinical (unspecified phase)
0.5674	Remote Similarity	NPD4713	Clinical (unspecified phase)
0.5674	Remote Similarity	NPD34	Approved
0.5674	Remote Similarity	NPD4714	Approved
0.5668	Remote Similarity	NPD2452	Phase 2
0.5668	Remote Similarity	NPD2453	Phase 2
0.5668	Remote Similarity	NPD2451	Phase 2
0.5668	Remote Similarity	NPD2450	Phase 2
0.5652	Remote Similarity	NPD5342	Clinical (unspecified phase)
0.5642	Remote Similarity	NPD9484	Clinical (unspecified phase)
0.5632	Remote Similarity	NPD281	Approved
0.5625	Remote Similarity	NPD6351	Discovery
0.5619	Remote Similarity	NPD4187	Clinical (unspecified phase)
0.5607	Remote Similarity	NPD4599	Clinical (unspecified phase)
0.5607	Remote Similarity	NPD798	Discontinued
0.56	Remote Similarity	NPD4555	Clinical (unspecified phase)

Bioactivity similarity: Similar Natural Products in NPASS

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