NPASS Compound

Structure

NPC475315 OpenBabel07101718222D 62 67 0 0 1 0 0 0 0 0999 V2000 -4.1700 3.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1209 -2.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7908 4.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4346 1.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1769 -1.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3592 3.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 -1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4541 3.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1329 2.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7344 -2.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8189 -2.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6730 2.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5137 1.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3244 -2.1390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6730 0.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7055 -0.8213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4045 -0.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4110 2.7202 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6355 -2.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6870 3.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8293 2.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2169 -2.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8928 1.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8322 1.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8322 0.8747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8430 -1.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1048 0.2758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6938 -0.3270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0402 2.1923 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5147 1.0157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 2.7202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0337 -0.3816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2761 1.0499 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4110 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0720 -1.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7055 3.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7590 -0.6053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6520 3.3255 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4212 1.8455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5300 0.1532 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4212 0.8747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5137 0.8747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1209 -1.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4584 4.3338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1840 2.9679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1378 -2.9480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8346 1.2763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1700 -0.6053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1974 -0.0640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7055 4.5123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5794 4.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3489 1.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7734 -1.3396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6520 -0.6053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1755 -1.3994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6646 -2.0086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8117 2.7817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8694 1.9195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3884 -1.2853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2178 0.8142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7590 3.3255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 26 2 0 0 0 0 12 13 1 0 0 0 0 12 24 2 0 0 0 0 13 42 2 0 0 0 0 14 53 1 0 0 0 0 15 25 2 0 0 0 0 15 42 1 0 0 0 0 16 37 1 0 0 0 0 16 54 1 0 0 0 0 17 40 1 0 0 0 0 17 55 1 0 0 0 0 18 24 1 0 0 0 0 18 38 1 0 0 0 0 19 43 2 0 0 0 0 19 56 1 0 0 0 0 20 44 2 0 0 0 0 20 57 1 0 0 0 0 21 45 2 0 0 0 0 21 58 1 0 0 0 0 22 46 2 0 0 0 0 22 59 1 0 0 0 0 23 47 2 0 0 0 0 23 60 1 0 0 0 0 24 25 1 0 0 0 0 25 34 1 0 0 0 0 26 35 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 27 37 1 1 0 0 0 28 32 1 0 0 0 0 28 56 1 6 0 0 0 29 31 1 0 0 0 0 29 33 1 0 0 0 0 29 57 1 6 0 0 0 30 41 1 1 0 0 0 30 58 1 0 0 0 0 31 39 1 1 0 0 0 31 61 1 0 0 0 0 32 40 1 6 0 0 0 32 59 1 0 0 0 0 33 40 1 6 0 0 0 33 60 1 0 0 0 0 34 48 2 0 0 0 0 34 54 1 0 0 0 0 35 49 2 0 0 0 0 35 55 1 0 0 0 0 36 38 1 0 0 0 0 36 50 2 0 0 0 0 36 61 1 0 0 0 0 37 7 1 6 0 0 0 37 62 1 0 0 0 0 38 51 1 0 0 0 0 39 41 1 1 0 0 0 39 52 1 0 0 0 0 40 41 1 6 0 0 0 41 62 1 1 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	873.27
Volume:	818.88
LogP:	1.322
LogD:	1.271
LogS:	-3.971
# Rotatable Bonds:	14
TPSA:	286.12
# H-Bond Aceptor:	21
# H-Bond Donor:	2
# Rings:	6
# Heavy Atoms:	21

MedChem Properties

QED Drug-Likeness Score:	0.277
Synthetic Accessibility Score:	7.818
Fsp3:	0.585
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	0
Golden Triangle Rule:	Rejected
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-5.346
MDCK Permeability:	0.00018678676860872656
Pgp-inhibitor:	0.999
Pgp-substrate:	0.222
Human Intestinal Absorption (HIA):	0.974
20% Bioavailability (F20%):	0.999
30% Bioavailability (F30%):	0.99

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.042
Plasma Protein Binding (PPB):	38.913482666015625%
Volume Distribution (VD):	1.568
Pgp-substrate:	18.254161834716797%

ADMET: Metabolism

CYP1A2-inhibitor:	0.185
CYP1A2-substrate:	0.016
CYP2C19-inhibitor:	0.044
CYP2C19-substrate:	0.057
CYP2C9-inhibitor:	0.011
CYP2C9-substrate:	0.003
CYP2D6-inhibitor:	0.868
CYP2D6-substrate:	0.013
CYP3A4-inhibitor:	0.933
CYP3A4-substrate:	0.261

ADMET: Excretion

Clearance (CL):	2.078
Half-life (T1/2):	0.55

ADMET: Toxicity

hERG Blockers:	0.11
Human Hepatotoxicity (H-HT):	0.965
Drug-inuced Liver Injury (DILI):	0.979
AMES Toxicity:	0.058
Rat Oral Acute Toxicity:	0.073
Maximum Recommended Daily Dose:	0.015
Skin Sensitization:	0.119
Carcinogencity:	0.045
Eye Corrosion:	0.003
Eye Irritation:	0.021
Respiratory Toxicity:	0.046

Download Data

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

Natural Product: NPC475315

Natural Product ID:	NPC475315
*Common Name:**	Hypoglaunine A
IUPAC Name:	n.a.
Synonyms:
Standard InCHIKey:	ZWMDSFIGEYLEIP-PEWXIWONSA-N
Standard InCHI:	InChI=1S/C41H47NO20/c1-18-24-12-13-42-15-25(24)34(48)54-16-37(7)27-28(56-19(2)43)32(59-22(5)46)40(17-55-35(49)26-11-10-14-53-26)33(60-23(6)47)29(57-20(3)44)31(61-36(50)38(18,8)51)39(9,52)41(40,62-37)30(27)58-21(4)45/h10-15,18,27-33,51-52H,16-17H2,1-9H3/t18?,27-,28-,29+,30-,31+,32-,33+,37+,38?,39+,40-,41+/m1/s1
SMILES:	CC(=O)O[C@H]1[C@@H]2OC(=O)C(C)(O)C(C)c3ccncc3C(=O)OC[C@@]3(O[C@@]4([C@@]2(C)O)[C@]([C@H]1OC(=O)C)(COC(=O)c1ccco1)[C@H](OC(=O)C)[C@@H]([C@@H]3[C@H]4OC(=O)C)OC(=O)C)C
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL503359
PubChem CID:	44583768
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0001283] Terpene lactones

*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
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/0031-9422(90)85349-K]
NPO1152	Tripterygium hypoglaucum	Species	Celastraceae	Eukaryota	n.a.	root	n.a.	DOI[10.1016/S0040-4039(99)00339-1]
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	n.a.	root	n.a.	DOI[10.1186/1471-2202-6-1]
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10579865]
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	n.a.	leaf	n.a.	PMID[10716597]
NPO1152	Tripterygium hypoglaucum	Species	Celastraceae	Eukaryota	n.a.	root	n.a.	PMID[10746886]
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10757718]
NPO1152	Tripterygium hypoglaucum	Species	Celastraceae	Eukaryota	root bark	Kunming, Yunnan, China	n.a.	PMID[10757718]
NPO1152	Tripterygium hypoglaucum	Species	Celastraceae	Eukaryota	n.a.	root	n.a.	PMID[10757718]
NPO1152	Tripterygium hypoglaucum	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10757718]
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11374948]
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11561442]
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12579877]
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[1375626]
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	n.a.	root	n.a.	PMID[1375626]
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[1602302]
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	n.a.	root	n.a.	PMID[1602302]
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	n.a.	root	n.a.	PMID[16864458]
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	roots	n.a.	n.a.	PMID[16989518]
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	n.a.	root	n.a.	PMID[17250858]
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[17265278]
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	n.a.	root	n.a.	PMID[1823717]
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	n.a.	leaf	n.a.	PMID[1823717]
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18554602]
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	n.a.	bark	n.a.	PMID[18996177]
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	root	n.a.	n.a.	PMID[21486005]
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	n.a.	root	n.a.	PMID[21486005]
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21514608]
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	dried roots	purchased from Sichuan Neautus Traditional Chinese Medicine Co. Ltd. (Chengdu, P.R. China)	n.a.	PMID[22148431]
NPO1152	Tripterygium hypoglaucum	Species	Celastraceae	Eukaryota	n.a.	root	n.a.	PMID[22256754]
NPO1152	Tripterygium hypoglaucum	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22256754]
NPO1152	Tripterygium hypoglaucum	Species	Celastraceae	Eukaryota	n.a.	root	n.a.	PMID[23252270]
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	leaves	n.a.	n.a.	PMID[23268606]
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23852638]
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24549173]
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24963543]
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25237706]
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	n.a.	bark	n.a.	PMID[2534610]
NPO1152	Tripterygium hypoglaucum	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[2534610]
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	n.a.	root	n.a.	PMID[2816380]
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	Leaves	n.a.	n.a.	PMID[29355322]
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	Leaves	n.a.	n.a.	PMID[31556299]
NPO1152	Tripterygium hypoglaucum	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Europe PMC[535601]
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[7102323]
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[7304185]
NPO1152	Tripterygium hypoglaucum	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8328267]
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8699928]
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8722541]
NPO1152	Tripterygium hypoglaucum	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[Article]
NPO1152	Tripterygium hypoglaucum	Species	Celastraceae	Eukaryota	n.a.	root	n.a.	Database[Article]
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[Article]
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	n.a.	root	n.a.	Database[Article]
NPO1152	Tripterygium hypoglaucum	Species	Celastraceae	Eukaryota	n.a.	leaf	n.a.	Database[Article]
NPO1152	Tripterygium hypoglaucum	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1152	Tripterygium hypoglaucum	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[Phytochemistry, 2000, 53, 715-722.]
NPO1152	Tripterygium hypoglaucum	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1152	Tripterygium hypoglaucum	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO1152	Tripterygium hypoglaucum	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[Title]
NPO1152	Tripterygium hypoglaucum	Species	Celastraceae	Eukaryota	root bark	n.a.	n.a.	Database[Title]
NPO1152	Tripterygium hypoglaucum	Species	Celastraceae	Eukaryota	root bark	Kunming, Yunnan, China	n.a.	Database[Title]
NPO1152	Tripterygium hypoglaucum	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13661	Tripterygium wilfordii	Species	Celastraceae	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	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
EC50	2
IC50	7
Others	2

Activity Type	# Activity
Cell Line	7
Organism	2
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT759	Cell Line	H9	Homo sapiens	IC50	>	100.0	ug.mL-1	PMID[505324]
NPT759	Cell Line	H9	Homo sapiens	IC50	>	100.0	ug.mL-1	PMID[505325]
NPT179	Cell Line	A2780	Homo sapiens	IC50	>	1000.0	nM	PMID[505326]
NPT180	Cell Line	HCT-8	Homo sapiens	IC50	>	1000.0	nM	PMID[505326]
NPT547	Cell Line	BGC-823	Homo sapiens	IC50	>	1000.0	nM	PMID[505326]
NPT181	Cell Line	Bel-7402	Homo sapiens	IC50	>	1000.0	nM	PMID[505326]
NPT81	Cell Line	A549	Homo sapiens	IC50	>	1000.0	nM	PMID[505326]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	0.13	ug.mL-1	PMID[505324]
NPT27	Others	Unspecified		Ratio IC50/EC50	>	769.0	n.a.	PMID[505324]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	0.13	ug.mL-1	PMID[505325]
NPT27	Others	Unspecified		Ratio IC50/EC50	>	769.0	n.a.	PMID[505325]

☑ 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 NPC475315 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	408
0.1-0.2	1708
0.2-0.3	4009
0.3-0.4	11228
0.4-0.5	10907
0.5-0.6	12385
0.6-0.7	1807
0.7-0.8	89
0.8-0.85	95
0.85-0.9	42
0.9-0.95	11
0.95-1	8

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC324619
0.9954	High Similarity	NPC475533
0.9643	High Similarity	NPC85879
0.9643	High Similarity	NPC326930
0.9643	High Similarity	NPC475301
0.9643	High Similarity	NPC53255
0.96	High Similarity	NPC13603
0.9559	High Similarity	NPC473833
0.9511	High Similarity	NPC471015
0.9391	High Similarity	NPC328928
0.9286	High Similarity	NPC180668
0.9286	High Similarity	NPC148896
0.9286	High Similarity	NPC471013
0.9142	High Similarity	NPC471978
0.9123	High Similarity	NPC10904
0.9025	High Similarity	NPC471979
0.8914	High Similarity	NPC475601
0.8909	High Similarity	NPC328154
0.8802	High Similarity	NPC470306
0.8795	High Similarity	NPC96801
0.8795	High Similarity	NPC150698
0.8784	High Similarity	NPC148860
0.8761	High Similarity	NPC475408
0.8761	High Similarity	NPC471014
0.8761	High Similarity	NPC471016
0.8756	High Similarity	NPC469748
0.8688	High Similarity	NPC477912
0.8682	High Similarity	NPC84815
0.8682	High Similarity	NPC301368
0.8678	High Similarity	NPC35208
0.8676	High Similarity	NPC6981
0.8636	High Similarity	NPC144779
0.8636	High Similarity	NPC294579
0.8609	High Similarity	NPC253482
0.859	High Similarity	NPC320324
0.859	High Similarity	NPC319880
0.859	High Similarity	NPC471004
0.859	High Similarity	NPC244839
0.8584	High Similarity	NPC228331
0.8584	High Similarity	NPC319128
0.8578	High Similarity	NPC146824
0.8565	High Similarity	NPC477911
0.8565	High Similarity	NPC127720
0.8565	High Similarity	NPC127026
0.8553	High Similarity	NPC237702
0.8552	High Similarity	NPC62367
0.8546	High Similarity	NPC473689
0.8546	High Similarity	NPC292416
0.8545	High Similarity	NPC477910
0.854	High Similarity	NPC475362
0.8527	High Similarity	NPC57797
0.8527	High Similarity	NPC250807
0.8527	High Similarity	NPC471980
0.8527	High Similarity	NPC76565
0.8514	High Similarity	NPC216428
0.85	High Similarity	NPC4421
0.8498	Intermediate Similarity	NPC475648
0.8496	Intermediate Similarity	NPC476110
0.8496	Intermediate Similarity	NPC475631
0.8496	Intermediate Similarity	NPC328186
0.8496	Intermediate Similarity	NPC228377
0.8496	Intermediate Similarity	NPC122968
0.8496	Intermediate Similarity	NPC477787
0.8496	Intermediate Similarity	NPC87152
0.8496	Intermediate Similarity	NPC124029
0.8496	Intermediate Similarity	NPC475600
0.8496	Intermediate Similarity	NPC211920
0.8493	Intermediate Similarity	NPC472553
0.8489	Intermediate Similarity	NPC475137
0.8489	Intermediate Similarity	NPC475498
0.8489	Intermediate Similarity	NPC473850
0.8478	Intermediate Similarity	NPC327904
0.8478	Intermediate Similarity	NPC38959
0.8462	Intermediate Similarity	NPC42678
0.8462	Intermediate Similarity	NPC477907
0.8462	Intermediate Similarity	NPC477909
0.8458	Intermediate Similarity	NPC471190
0.8458	Intermediate Similarity	NPC471977
0.8458	Intermediate Similarity	NPC475644
0.8458	Intermediate Similarity	NPC470486
0.8435	Intermediate Similarity	NPC475406
0.8435	Intermediate Similarity	NPC475426
0.843	Intermediate Similarity	NPC472555
0.8407	Intermediate Similarity	NPC477902
0.8386	Intermediate Similarity	NPC473115
0.8386	Intermediate Similarity	NPC158020
0.8386	Intermediate Similarity	NPC6576
0.8386	Intermediate Similarity	NPC473089
0.8386	Intermediate Similarity	NPC212768
0.8386	Intermediate Similarity	NPC75600
0.8384	Intermediate Similarity	NPC316841
0.8384	Intermediate Similarity	NPC475596
0.8384	Intermediate Similarity	NPC477906
0.8384	Intermediate Similarity	NPC475303
0.837	Intermediate Similarity	NPC473506
0.8356	Intermediate Similarity	NPC472550
0.8356	Intermediate Similarity	NPC48042
0.8356	Intermediate Similarity	NPC304179
0.8355	Intermediate Similarity	NPC327769
0.8348	Intermediate Similarity	NPC30456
0.8341	Intermediate Similarity	NPC206343
0.8341	Intermediate Similarity	NPC477908
0.8319	Intermediate Similarity	NPC477788
0.8312	Intermediate Similarity	NPC238278
0.8297	Intermediate Similarity	NPC134384
0.8297	Intermediate Similarity	NPC311196
0.8268	Intermediate Similarity	NPC213143
0.8253	Intermediate Similarity	NPC285411
0.8253	Intermediate Similarity	NPC14116
0.8246	Intermediate Similarity	NPC26881
0.8227	Intermediate Similarity	NPC63041
0.8197	Intermediate Similarity	NPC170751
0.8194	Intermediate Similarity	NPC477903
0.817	Intermediate Similarity	NPC264674
0.8166	Intermediate Similarity	NPC477900
0.8166	Intermediate Similarity	NPC233727
0.8166	Intermediate Similarity	NPC477899
0.8158	Intermediate Similarity	NPC235364
0.8108	Intermediate Similarity	NPC472752
0.8103	Intermediate Similarity	NPC91125
0.807	Intermediate Similarity	NPC477901
0.7928	Intermediate Similarity	NPC289086
0.792	Intermediate Similarity	NPC476467
0.7904	Intermediate Similarity	NPC187494
0.7904	Intermediate Similarity	NPC319556
0.7876	Intermediate Similarity	NPC40919
0.7876	Intermediate Similarity	NPC470189
0.7841	Intermediate Similarity	NPC323551
0.7841	Intermediate Similarity	NPC280473
0.7822	Intermediate Similarity	NPC470190
0.7817	Intermediate Similarity	NPC30570
0.7817	Intermediate Similarity	NPC207531
0.7807	Intermediate Similarity	NPC41724
0.7807	Intermediate Similarity	NPC51008
0.7739	Intermediate Similarity	NPC193361
0.7739	Intermediate Similarity	NPC62844
0.7729	Intermediate Similarity	NPC165837
0.7686	Intermediate Similarity	NPC292517
0.7673	Intermediate Similarity	NPC107123
0.765	Intermediate Similarity	NPC253314
0.7629	Intermediate Similarity	NPC162812
0.7544	Intermediate Similarity	NPC475835
0.7434	Intermediate Similarity	NPC470279
0.7419	Intermediate Similarity	NPC476090
0.7321	Intermediate Similarity	NPC103230
0.7298	Intermediate Similarity	NPC119134
0.7273	Intermediate Similarity	NPC309498
0.7273	Intermediate Similarity	NPC183537
0.7269	Intermediate Similarity	NPC324245
0.7269	Intermediate Similarity	NPC320748
0.7255	Intermediate Similarity	NPC478045
0.7249	Intermediate Similarity	NPC155792
0.7249	Intermediate Similarity	NPC328559
0.7249	Intermediate Similarity	NPC32451
0.7244	Intermediate Similarity	NPC289786
0.724	Intermediate Similarity	NPC75179
0.724	Intermediate Similarity	NPC15406
0.7233	Intermediate Similarity	NPC134637
0.7229	Intermediate Similarity	NPC210296
0.722	Intermediate Similarity	NPC44354
0.7213	Intermediate Similarity	NPC24019
0.7211	Intermediate Similarity	NPC124313
0.7206	Intermediate Similarity	NPC108342
0.7205	Intermediate Similarity	NPC79223
0.7205	Intermediate Similarity	NPC77878
0.7203	Intermediate Similarity	NPC236668
0.7177	Intermediate Similarity	NPC182907
0.7177	Intermediate Similarity	NPC189903
0.7173	Intermediate Similarity	NPC146976
0.7167	Intermediate Similarity	NPC54066
0.7166	Intermediate Similarity	NPC90875
0.7161	Intermediate Similarity	NPC111732
0.7154	Intermediate Similarity	NPC233334
0.7149	Intermediate Similarity	NPC329024
0.7131	Intermediate Similarity	NPC84164
0.7131	Intermediate Similarity	NPC207283
0.7105	Intermediate Similarity	NPC473053
0.7102	Intermediate Similarity	NPC246381
0.7094	Intermediate Similarity	NPC193238
0.7094	Intermediate Similarity	NPC156044
0.708	Intermediate Similarity	NPC166722
0.7066	Intermediate Similarity	NPC258048
0.7056	Intermediate Similarity	NPC22481
0.7043	Intermediate Similarity	NPC317672
0.7043	Intermediate Similarity	NPC59033
0.7038	Intermediate Similarity	NPC472436
0.7037	Intermediate Similarity	NPC210434
0.7024	Intermediate Similarity	NPC37473
0.7012	Intermediate Similarity	NPC141385
0.7011	Intermediate Similarity	NPC191489
0.7009	Intermediate Similarity	NPC25442
0.7009	Intermediate Similarity	NPC12944
0.7004	Intermediate Similarity	NPC278525
0.6987	Remote Similarity	NPC146724
0.6973	Remote Similarity	NPC129897
0.697	Remote Similarity	NPC315634
0.697	Remote Similarity	NPC100734
0.697	Remote Similarity	NPC88923
0.6957	Remote Similarity	NPC109922
0.6943	Remote Similarity	NPC470042

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 NPC475315 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	258
0.1-0.2	593
0.2-0.3	819
0.3-0.4	1972
0.4-0.5	2972
0.5-0.6	2091
0.6-0.7	433
0.7-0.8	12
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7623	Intermediate Similarity	NPD1483	Discontinued
0.753	Intermediate Similarity	NPD8468	Phase 2
0.7404	Intermediate Similarity	NPD4989	Phase 2
0.7382	Intermediate Similarity	NPD7069	Discontinued
0.738	Intermediate Similarity	NPD2831	Approved
0.7328	Intermediate Similarity	NPD7886	Phase 2
0.7328	Intermediate Similarity	NPD7885	Phase 2
0.7302	Intermediate Similarity	NPD6525	Clinical (unspecified phase)
0.7293	Intermediate Similarity	NPD6477	Clinical (unspecified phase)
0.7248	Intermediate Similarity	NPD8304	Clinical (unspecified phase)
0.7185	Intermediate Similarity	NPD8404	Phase 2
0.7184	Intermediate Similarity	NPD6962	Phase 2
0.7155	Intermediate Similarity	NPD7396	Approved
0.7126	Intermediate Similarity	NPD4373	Phase 2
0.7093	Intermediate Similarity	NPD6361	Phase 2
0.7076	Intermediate Similarity	NPD6262	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD5801	Clinical (unspecified phase)
0.705	Intermediate Similarity	NPD7862	Clinical (unspecified phase)
0.7042	Intermediate Similarity	NPD3326	Clinical (unspecified phase)
0.7022	Intermediate Similarity	NPD6257	Clinical (unspecified phase)
0.7012	Intermediate Similarity	NPD6825	Phase 1
0.7011	Intermediate Similarity	NPD7708	Approved
0.7004	Intermediate Similarity	NPD4952	Phase 3
0.698	Remote Similarity	NPD3925	Approved
0.697	Remote Similarity	NPD7803	Approved
0.6955	Remote Similarity	NPD8479	Phase 2
0.6951	Remote Similarity	NPD5640	Discontinued
0.6946	Remote Similarity	NPD5866	Approved
0.6942	Remote Similarity	NPD1926	Approved
0.6935	Remote Similarity	NPD8052	Clinical (unspecified phase)
0.6933	Remote Similarity	NPD4889	Approved
0.6932	Remote Similarity	NPD3006	Discontinued
0.6913	Remote Similarity	NPD5975	Clinical (unspecified phase)
0.691	Remote Similarity	NPD4396	Clinical (unspecified phase)
0.6904	Remote Similarity	NPD7927	Clinical (unspecified phase)
0.6892	Remote Similarity	NPD7807	Clinical (unspecified phase)
0.6882	Remote Similarity	NPD6530	Approved
0.6882	Remote Similarity	NPD6531	Approved
0.6875	Remote Similarity	NPD7967	Discontinued
0.6867	Remote Similarity	NPD5022	Discontinued
0.6863	Remote Similarity	NPD3217	Phase 2
0.6857	Remote Similarity	NPD4923	Phase 1
0.6857	Remote Similarity	NPD6298	Discontinued
0.6834	Remote Similarity	NPD5482	Discontinued
0.6824	Remote Similarity	NPD7417	Discontinued
0.6818	Remote Similarity	NPD4667	Clinical (unspecified phase)
0.6816	Remote Similarity	NPD5751	Clinical (unspecified phase)
0.6795	Remote Similarity	NPD8350	Clinical (unspecified phase)
0.6793	Remote Similarity	NPD3946	Clinical (unspecified phase)
0.678	Remote Similarity	NPD7955	Approved
0.678	Remote Similarity	NPD7956	Approved
0.6777	Remote Similarity	NPD3794	Approved
0.6777	Remote Similarity	NPD3795	Approved
0.6776	Remote Similarity	NPD6955	Clinical (unspecified phase)
0.6766	Remote Similarity	NPD5228	Phase 3
0.6758	Remote Similarity	NPD6790	Phase 1
0.6744	Remote Similarity	NPD5483	Clinical (unspecified phase)
0.6742	Remote Similarity	NPD8091	Phase 3
0.674	Remote Similarity	NPD8465	Approved
0.674	Remote Similarity	NPD8467	Approved
0.674	Remote Similarity	NPD8466	Approved
0.6735	Remote Similarity	NPD7395	Discontinued
0.6732	Remote Similarity	NPD6716	Phase 1
0.6732	Remote Similarity	NPD5891	Approved
0.6725	Remote Similarity	NPD8434	Phase 2
0.6724	Remote Similarity	NPD4551	Phase 2
0.672	Remote Similarity	NPD6553	Clinical (unspecified phase)
0.6716	Remote Similarity	NPD5922	Phase 3
0.6708	Remote Similarity	NPD7571	Clinical (unspecified phase)
0.6708	Remote Similarity	NPD7467	Discontinued
0.6703	Remote Similarity	NPD8460	Approved
0.6703	Remote Similarity	NPD8459	Approved
0.6695	Remote Similarity	NPD6219	Discontinued
0.6691	Remote Similarity	NPD7053	Clinical (unspecified phase)
0.6682	Remote Similarity	NPD820	Phase 3
0.6681	Remote Similarity	NPD3923	Approved
0.6681	Remote Similarity	NPD3922	Approved
0.6681	Remote Similarity	NPD3924	Approved
0.6681	Remote Similarity	NPD4375	Approved
0.6681	Remote Similarity	NPD3921	Approved
0.6654	Remote Similarity	NPD2921	Clinical (unspecified phase)
0.6653	Remote Similarity	NPD5147	Discontinued
0.6653	Remote Similarity	NPD6874	Approved
0.6653	Remote Similarity	NPD7268	Clinical (unspecified phase)
0.6653	Remote Similarity	NPD5726	Clinical (unspecified phase)
0.6652	Remote Similarity	NPD7414	Clinical (unspecified phase)
0.6643	Remote Similarity	NPD8425	Approved
0.6643	Remote Similarity	NPD8426	Approved
0.6641	Remote Similarity	NPD8101	Phase 3
0.6641	Remote Similarity	NPD5805	Approved
0.6636	Remote Similarity	NPD5088	Discontinued
0.6628	Remote Similarity	NPD6276	Discontinued
0.6626	Remote Similarity	NPD8327	Clinical (unspecified phase)
0.6626	Remote Similarity	NPD7703	Clinical (unspecified phase)
0.6626	Remote Similarity	NPD8325	Phase 3
0.6626	Remote Similarity	NPD8326	Phase 3
0.6623	Remote Similarity	NPD4021	Phase 2
0.6618	Remote Similarity	NPD8427	Approved
0.6618	Remote Similarity	NPD8428	Approved
0.6618	Remote Similarity	NPD8429	Approved
0.6614	Remote Similarity	NPD7426	Phase 1
0.6612	Remote Similarity	NPD6529	Discontinued
0.6609	Remote Similarity	NPD6569	Phase 2
0.6605	Remote Similarity	NPD7393	Clinical (unspecified phase)
0.6603	Remote Similarity	NPD4369	Phase 2
0.6602	Remote Similarity	NPD7853	Phase 2
0.6601	Remote Similarity	NPD7589	Clinical (unspecified phase)
0.6598	Remote Similarity	NPD5429	Discontinued
0.6596	Remote Similarity	NPD5512	Phase 3
0.6593	Remote Similarity	NPD5450	Discontinued
0.6588	Remote Similarity	NPD6741	Clinical (unspecified phase)
0.6588	Remote Similarity	NPD6494	Phase 2
0.6588	Remote Similarity	NPD7558	Phase 2
0.6581	Remote Similarity	NPD8363	Approved
0.6581	Remote Similarity	NPD8364	Approved
0.6579	Remote Similarity	NPD3386	Phase 2
0.657	Remote Similarity	NPD2510	Approved
0.657	Remote Similarity	NPD2509	Approved
0.6569	Remote Similarity	NPD5721	Clinical (unspecified phase)
0.6568	Remote Similarity	NPD8485	Approved
0.6564	Remote Similarity	NPD1620	Clinical (unspecified phase)
0.6555	Remote Similarity	NPD4491	Clinical (unspecified phase)
0.6554	Remote Similarity	NPD8461	Discontinued
0.6554	Remote Similarity	NPD7169	Suspended
0.6547	Remote Similarity	NPD6872	Clinical (unspecified phase)
0.6546	Remote Similarity	NPD7180	Phase 3
0.6545	Remote Similarity	NPD5417	Clinical (unspecified phase)
0.6545	Remote Similarity	NPD7707	Approved
0.6538	Remote Similarity	NPD7022	Phase 2
0.6538	Remote Similarity	NPD3322	Phase 1
0.6534	Remote Similarity	NPD7547	Clinical (unspecified phase)
0.6533	Remote Similarity	NPD8365	Clinical (unspecified phase)
0.6532	Remote Similarity	NPD3354	Phase 2
0.6532	Remote Similarity	NPD4429	Discontinued
0.6531	Remote Similarity	NPD3816	Phase 1
0.6531	Remote Similarity	NPD8279	Clinical (unspecified phase)
0.6531	Remote Similarity	NPD3815	Phase 1
0.6527	Remote Similarity	NPD8100	Phase 3
0.6522	Remote Similarity	NPD3259	Approved
0.6522	Remote Similarity	NPD4328	Approved
0.652	Remote Similarity	NPD7907	Approved
0.6515	Remote Similarity	NPD6987	Phase 1
0.6515	Remote Similarity	NPD3947	Discontinued
0.6506	Remote Similarity	NPD5867	Clinical (unspecified phase)
0.6506	Remote Similarity	NPD6974	Phase 3
0.6506	Remote Similarity	NPD6228	Discontinued
0.65	Remote Similarity	NPD7123	Suspended
0.6498	Remote Similarity	NPD7238	Clinical (unspecified phase)
0.6491	Remote Similarity	NPD6503	Clinical (unspecified phase)
0.649	Remote Similarity	NPD5416	Discontinued
0.649	Remote Similarity	NPD4417	Approved
0.6489	Remote Similarity	NPD485	Clinical (unspecified phase)
0.6488	Remote Similarity	NPD7010	Phase 3
0.6487	Remote Similarity	NPD7416	Clinical (unspecified phase)
0.6486	Remote Similarity	NPD6635	Approved
0.6485	Remote Similarity	NPD8486	Clinical (unspecified phase)
0.6484	Remote Similarity	NPD7924	Phase 2
0.6484	Remote Similarity	NPD7925	Phase 2
0.6483	Remote Similarity	NPD3395	Approved
0.6483	Remote Similarity	NPD3396	Approved
0.648	Remote Similarity	NPD6242	Discontinued
0.648	Remote Similarity	NPD3280	Approved
0.6475	Remote Similarity	NPD4506	Discontinued
0.6475	Remote Similarity	NPD4437	Phase 3
0.6473	Remote Similarity	NPD7497	Discontinued
0.6473	Remote Similarity	NPD5513	Phase 2
0.6471	Remote Similarity	NPD1659	Phase 1
0.6466	Remote Similarity	NPD2011	Clinical (unspecified phase)
0.6466	Remote Similarity	NPD5857	Phase 3
0.6466	Remote Similarity	NPD5632	Approved
0.6464	Remote Similarity	NPD6460	Clinical (unspecified phase)
0.6457	Remote Similarity	NPD7994	Phase 2
0.6453	Remote Similarity	NPD4081	Clinical (unspecified phase)
0.6453	Remote Similarity	NPD8435	Approved
0.6452	Remote Similarity	NPD3393	Approved
0.6452	Remote Similarity	NPD2433	Clinical (unspecified phase)
0.6452	Remote Similarity	NPD3394	Approved
0.6452	Remote Similarity	NPD3389	Approved
0.645	Remote Similarity	NPD6495	Clinical (unspecified phase)
0.6449	Remote Similarity	NPD5914	Approved
0.6447	Remote Similarity	NPD1032	Phase 2
0.6442	Remote Similarity	NPD4926	Clinical (unspecified phase)
0.6442	Remote Similarity	NPD8370	Discontinued
0.6442	Remote Similarity	NPD8463	Approved
0.644	Remote Similarity	NPD6770	Approved
0.6434	Remote Similarity	NPD6964	Approved
0.6434	Remote Similarity	NPD6963	Approved
0.6429	Remote Similarity	NPD8356	Approved
0.642	Remote Similarity	NPD7797	Approved
0.642	Remote Similarity	NPD7796	Approved
0.642	Remote Similarity	NPD5015	Clinical (unspecified phase)
0.642	Remote Similarity	NPD7031	Phase 1
0.6418	Remote Similarity	NPD8442	Discontinued
0.6417	Remote Similarity	NPD4107	Approved
0.6417	Remote Similarity	NPD3263	Phase 3
0.6416	Remote Similarity	NPD1078	Clinical (unspecified phase)
0.6415	Remote Similarity	NPD8102	Discontinued
0.6412	Remote Similarity	NPD6517	Phase 3
0.6411	Remote Similarity	NPD7538	Clinical (unspecified phase)
0.6406	Remote Similarity	NPD5479	Discontinued

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