NPASS Compound

Structure

CID289702 OpenBabel06191716092D 29 31 0 0 1 0 0 0 0 0999 V2000 2.0908 0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6594 -1.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1248 0.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 1 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 -3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 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 8 2 0 0 0 0 2 12 1 0 0 0 0 3 18 1 0 0 0 0 4 18 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 23 2 0 0 0 0 12 28 1 0 0 0 0 13 20 1 1 0 0 0 13 24 1 0 0 0 0 14 22 1 0 0 0 0 14 25 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 6 0 0 0 16 18 1 0 0 0 0 16 20 1 6 0 0 0 17 21 1 6 0 0 0 17 28 1 0 0 0 0 19 5 1 6 0 0 0 19 29 1 0 0 0 0 20 22 1 1 0 0 0 21 22 1 6 0 0 0 21 29 1 0 0 0 0 22 27 1 1 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	410.23
Volume:	417.021
LogP:	2.233
LogD:	1.331
LogS:	-3.926
# Rotatable Bonds:	3
TPSA:	113.29
# H-Bond Aceptor:	7
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	7

MedChem Properties

QED Drug-Likeness Score:	0.467
Synthetic Accessibility Score:	4.901
Fsp3:	0.818
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	0
Golden Triangle Rule:	Accepted
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-4.925
MDCK Permeability:	3.799689875449985e-05
Pgp-inhibitor:	0.995
Pgp-substrate:	0.882
Human Intestinal Absorption (HIA):	0.793
20% Bioavailability (F20%):	0.283
30% Bioavailability (F30%):	0.195

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.769
Plasma Protein Binding (PPB):	49.050445556640625%
Volume Distribution (VD):	0.457
Pgp-substrate:	59.03921127319336%

ADMET: Metabolism

CYP1A2-inhibitor:	0.01
CYP1A2-substrate:	0.395
CYP2C19-inhibitor:	0.019
CYP2C19-substrate:	0.781
CYP2C9-inhibitor:	0.015
CYP2C9-substrate:	0.025
CYP2D6-inhibitor:	0.003
CYP2D6-substrate:	0.09
CYP3A4-inhibitor:	0.579
CYP3A4-substrate:	0.448

ADMET: Excretion

Clearance (CL):	6.212
Half-life (T1/2):	0.774

ADMET: Toxicity

hERG Blockers:	0.057
Human Hepatotoxicity (H-HT):	0.249
Drug-inuced Liver Injury (DILI):	0.233
AMES Toxicity:	0.324
Rat Oral Acute Toxicity:	0.976
Maximum Recommended Daily Dose:	0.969
Skin Sensitization:	0.456
Carcinogencity:	0.887
Eye Corrosion:	0.136
Eye Irritation:	0.058
Respiratory Toxicity:	0.98

Download Data

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

Natural Product: NPC289702

Natural Product ID:	NPC289702
*Common Name:**	Colforsin
IUPAC Name:	[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate
Synonyms:	Boforsin; Colforsin; Forskolin; HL-362; L-751362B
Standard InCHIKey:	OHCQJHSOBUTRHG-KGGHGJDLSA-N
Standard InCHI:	InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1
SMILES:	C=C[C@@]1(C)CC(=O)[C@]2([C@@](O1)(C)[C@@H](OC(=O)C)[C@H]([C@@H]1[C@]2(C)[C@@H](O)CCC1(C)C)O)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL52606
PubChem CID:	47936
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0001553] Triterpenoids

*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
NPO17799	Siraitia grosvenorii	Species	Cucurbitaceae	Eukaryota	n.a.	fruit	n.a.	PMID[16268506]
NPO17372	Plectranthus barbatus	Species	Lamiaceae	Eukaryota	Roots	n.a.	n.a.	PMID[19281221]
NPO17799	Siraitia grosvenorii	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21893415]
NPO17372	Plectranthus barbatus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24823881]
NPO17799	Siraitia grosvenorii	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28448136]
NPO15897	Hedychium forrestii	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17799	Siraitia grosvenorii	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17372	Plectranthus barbatus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15897	Hedychium forrestii	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17799	Siraitia grosvenorii	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17372	Plectranthus barbatus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15897	Hedychium forrestii	Species	Zingiberaceae	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
AC50	3
EC50	17
ED50	2
IC50	11
Kd	2
Ki	1
LD50	1
Others	59
Potency	94

Activity Type	# Activity
Cell Line	3
Individual Protein	60
Organism	21
Others	88
Protein Family	3
SINGLE PROTEIN	7
Tissue	8

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT3116	Individual Protein	Cystic fibrosis transmembrane conductance regulator	Homo sapiens	Activation	=	100.0	%	PMID[527171]
NPT5727	Individual Protein	Adenylate cyclase type I	Bos taurus	Kd	=	29.0	nM	PMID[527172]
NPT5446	Individual Protein	Brain adenylate cyclase 1	Homo sapiens	IC50	=	41.0	nM	PMID[527176]
NPT5446	Individual Protein	Brain adenylate cyclase 1	Homo sapiens	EC50	=	500.0	nM	PMID[527176]
NPT5446	Individual Protein	Brain adenylate cyclase 1	Homo sapiens	Activity	=	100.0	%	PMID[527176]
NPT5446	Individual Protein	Brain adenylate cyclase 1	Homo sapiens	IC50	<	150.0	nM	PMID[527176]
NPT5728	Individual Protein	Adenylate cyclase type II	Rattus norvegicus	EC50	<	2000.0	nM	PMID[527176]
NPT189	Cell Line	Vero	Chlorocebus aethiops	CC50	=	674000.0	nM	PMID[527178]
NPT1038	Individual Protein	Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	10000.0	nM	PMID[527186]
NPT484	Individual Protein	Luciferin 4-monooxygenase	Photinus pyralis	EC50	>	112219.0	nM	PMID[527187]
NPT4624	Individual Protein	Relaxin receptor 2	Homo sapiens	Potency	n.a.	48.8	nM	PMID[527189]
NPT2944	Individual Protein	Relaxin receptor 1	Homo sapiens	Potency	n.a.	38.8	nM	PMID[527189]
NPT108	Individual Protein	Estrogen receptor alpha	Homo sapiens	Potency	n.a.	44668.4	nM	PMID[527186]
NPT135	Individual Protein	Chromobox protein homolog 1	Homo sapiens	Potency	n.a.	89125.1	nM	PMID[527190]
NPT108	Individual Protein	Estrogen receptor alpha	Homo sapiens	Potency	n.a.	3548.1	nM	PMID[527186]
NPT445	Individual Protein	Peripheral myelin protein 22	Rattus norvegicus	Potency	n.a.	707.4	nM	PMID[527186]
NPT445	Individual Protein	Peripheral myelin protein 22	Rattus norvegicus	Potency	n.a.	361.3	nM	PMID[527186]
NPT155	Individual Protein	Aryl hydrocarbon receptor	Homo sapiens	Potency	n.a.	17782.8	nM	PMID[527192]
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	153.6	nM	PMID[527192]
NPT10	Individual Protein	Geminin	Homo sapiens	Potency	n.a.	23109.3	nM	PMID[527190]
NPT158	Individual Protein	Nuclear receptor subfamily 1 group I member 2	Rattus norvegicus	Potency	n.a.	7943.3	nM	PMID[527192]
NPT101	Individual Protein	Glucagon-like peptide 1 receptor	Homo sapiens	Potency	n.a.	1258.9	nM	PMID[527190]
NPT66	Individual Protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	-13.68	%	PMID[527193]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	16788.9	nM	PMID[527192]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	23109.3	nM	PMID[527190]
NPT585	Individual Protein	Nuclear receptor subfamily 0 group B member 1	Homo sapiens	IC50	=	1729.0	nM	PMID[527190]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	11885.6	nM	PMID[527192]
NPT2552	Individual Protein	Calcium-activated potassium channel subunit alpha-1	Homo sapiens	Activity	=	22.3	%	PMID[527194]
NPT446	Individual Protein	Rap guanine nucleotide exchange factor 3	Homo sapiens	Potency	n.a.	100000.0	nM	PMID[527190]
NPT101	Individual Protein	Glucagon-like peptide 1 receptor	Homo sapiens	Potency	n.a.	1995.3	nM	PMID[527192]
NPT101	Individual Protein	Glucagon-like peptide 1 receptor	Homo sapiens	Potency	n.a.	1835.6	nM	PMID[527190]
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	61130.6	nM	PMID[527192]
NPT543	Individual Protein	Pregnane X receptor	Homo sapiens	Efficacy	=	120.6	%	PMID[527197]
NPT158	Individual Protein	Nuclear receptor subfamily 1 group I member 2	Rattus norvegicus	Efficacy	=	76.0	%	PMID[527197]
NPT543	Individual Protein	Pregnane X receptor	Homo sapiens	Efficacy	=	93.2	%	PMID[527197]
NPT543	Individual Protein	Pregnane X receptor	Homo sapiens	EC50	=	700.0	nM	PMID[527197]
NPT543	Individual Protein	Pregnane X receptor	Homo sapiens	EC50	=	7900.0	nM	PMID[527197]
NPT543	Individual Protein	Pregnane X receptor	Homo sapiens	EC50	=	2700.0	nM	PMID[527197]
NPT158	Individual Protein	Nuclear receptor subfamily 1 group I member 2	Rattus norvegicus	EC50	=	7100.0	nM	PMID[527197]
NPT543	Individual Protein	Pregnane X receptor	Homo sapiens	EC50	=	14100.0	nM	PMID[527197]
NPT543	Individual Protein	Pregnane X receptor	Homo sapiens	Efficacy	=	54.7	%	PMID[527197]
NPT2944	Individual Protein	Relaxin receptor 1	Homo sapiens	EC50	=	47.0	nM	PMID[527201]
NPT845	Cell Line	BT-474	Homo sapiens	IC50	>	100000.0	nM	PMID[527202]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	63300.0	nM	PMID[527202]
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency	n.a.	43641.2	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency	n.a.	769.6	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency	n.a.	6007	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency	n.a.	10590.9	nM	PubChem BioAssay data set
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency	n.a.	9770	nM	PubChem BioAssay data set
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency	n.a.	245.4	nM	PubChem BioAssay data set
NPT1774	Protein Family	Sodium channel alpha subunits; brain (Types I, II, III)	Homo sapiens	IC50	=	60000.0	nM	PMID[527169]
NPT1774	Protein Family	Sodium channel alpha subunits; brain (Types I, II, III)	Homo sapiens	Inhibition	=	62.8	%	PMID[527169]
NPT92	Individual Protein	Serotonin 1a (5-HT1a) receptor	Homo sapiens	cAMP	=	29.7	pM well-1	PMID[527170]
NPT92	Individual Protein	Serotonin 1a (5-HT1a) receptor	Homo sapiens	Activity	=	100.0	%	PMID[527170]
NPT942	Individual Protein	Glucose transporter	Homo sapiens	Kd	=	5000.0	nM	PMID[527172]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EC50	=	240.0	nM	PMID[527173]
NPT605	Organism	Homo sapiens	Homo sapiens	EC50	=	240.0	nM	PMID[527173]
NPT938	Organism	Cavia porcellus	Cavia porcellus	EC50	=	0.02	ug.mL-1	PMID[527174]
NPT1403	Organism	Felis catus	Felis catus	ED20	=	0.038	mg kg-1	PMID[527174]
NPT1016	Organism	Canis familiaris	Canis lupus familiaris	ED50	=	0.007	mg.kg-1	PMID[527174]
NPT32	Organism	Mus musculus	Mus musculus	LD50	=	92.0	mg.kg-1	PMID[527174]
NPT5729	Protein Family	Adenylate cyclase	Homo sapiens	Activity	<	1.23	pM (210e6cells)-1	PMID[527177]
NPT2	Others	Unspecified		Ratio	=	1.0	n.a.	PMID[527177]
NPT1515	Organism	SARS coronavirus	SARS coronavirus	EC50	=	7500.0	nM	PMID[527178]
NPT2	Others	Unspecified		Ratio CC50/EC50	=	89.8	n.a.	PMID[527178]
NPT1515	Organism	SARS coronavirus	SARS coronavirus	Inhibition	<	25.0	%	PMID[527178]
NPT1515	Organism	SARS coronavirus	SARS coronavirus	Inhibition	=	25.0	%	PMID[527178]
NPT1515	Organism	SARS coronavirus	SARS coronavirus	Inhibition	=	50.0	%	PMID[527178]
NPT745	Individual Protein	G-protein coupled bile acid receptor 1	Homo sapiens	Fold change	=	16.5	n.a.	PMID[527179]
NPT2	Others	Unspecified		ED50	=	0.07	uM	PMID[527180]
NPT2	Others	Unspecified		Activity	=	0.0	%	PMID[527180]
NPT2	Others	Unspecified		Activity	=	15.0	%	PMID[527180]
NPT2	Others	Unspecified		Activity	=	50.0	%	PMID[527180]
NPT2	Others	Unspecified		Activity	=	100.0	%	PMID[527180]
NPT2	Others	Unspecified		Ki	=	29.4	nM	PMID[527181]
NPT2	Others	Unspecified		Activity	=	85.0	%	PMID[527181]
NPT615	Tissue	Skin	Homo sapiens	Drug uptake	=	20.0	umol	PMID[527182]
NPT615	Tissue	Skin	Homo sapiens	Drug uptake	=	3.8	nmol	PMID[527182]
NPT615	Tissue	Skin	Homo sapiens	permeability	=	0.18	nmol/cm2/hr	PMID[527182]
NPT615	Tissue	Skin	Homo sapiens	Activity	=	1.5	hr	PMID[527182]
NPT2598	Tissue	Skin	Cavia porcellus	Drug uptake	=	5.8	umol	PMID[527182]
NPT2598	Tissue	Skin	Cavia porcellus	Drug uptake	=	75.6	nmol	PMID[527182]
NPT2598	Tissue	Skin	Cavia porcellus	permeability	=	3.4	nmol/cm2/hr	PMID[527182]
NPT2598	Tissue	Skin	Cavia porcellus	Activity	=	2.8	hr	PMID[527182]
NPT27	Others	Unspecified		Ratio	=	19.0	n.a.	PMID[527182]
NPT690	Individual Protein	Histone deacetylase 7	Homo sapiens	Activity	=	23.1	uA.cm'-2	PMID[527184]
NPT690	Individual Protein	Histone deacetylase 7	Homo sapiens	Activity	=	6.5	uA.cm'-2	PMID[527184]
NPT690	Individual Protein	Histone deacetylase 7	Homo sapiens	Activity	=	3.7	uA.cm'-2	PMID[527184]
NPT2	Others	Unspecified		EC50	<	88.0	nM	PMID[527187]
NPT2	Others	Unspecified		EC50	=	4300.0	nM	PMID[527188]
NPT99	Individual Protein	Peroxisome proliferator-activated receptor gamma	Homo sapiens	Potency	n.a.	125.9	nM	PMID[527186]
NPT2	Others	Unspecified		Potency	n.a.	28695.4	nM	PMID[527186]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	188200.0	nM	PMID[527191]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	80200.0	nM	PMID[527191]
NPT67	Individual Protein	Cholinesterase	Equus caballus	Inhibition	=	1.35	%	PMID[527193]
NPT35	Others	n.a.		IC50	>	67547.0	nM	PMID[527190]
NPT72	Individual Protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	83.25	%	PMID[527195]
NPT73	Individual Protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	118.85	%	PMID[527195]
NPT2	Others	Unspecified		AbsAC40_uM	=	0.0336	uM	PMID[527190]
NPT610	Others	Molecular identity unknown		Potency	n.a.	44668.4	nM	PMID[527192]
NPT2	Others	Unspecified		Potency	n.a.	6309.6	nM	PMID[527192]
NPT2	Others	Unspecified		Potency	n.a.	28183.8	nM	PMID[527192]
NPT2	Others	Unspecified		Ac50	n.a.	44.67	uM	PMID[527198]
NPT2	Others	Unspecified		AC50	n.a.	44668.4	nM	PMID[527198]
NPT2	Others	Unspecified		Ac50	n.a.	10.0	uM	PMID[527198]
NPT2	Others	Unspecified		Potency	n.a.	39810.7	nM	PMID[527190]
NPT2	Others	Unspecified		Ac50	n.a.	12.59	uM	PMID[527198]
NPT2	Others	Unspecified		AC50	n.a.	10000.0	nM	PMID[527198]
NPT2	Others	Unspecified		AC50	n.a.	12589.3	nM	PMID[527198]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	16.19	%	PMID[527203]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	40.96	%	PMID[527204]
NPT20556	SINGLE PROTEIN	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	21.88	%	PMID[527206]
NPT20556	SINGLE PROTEIN	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	11.1	%	PMID[527207]
NPT20556	SINGLE PROTEIN	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	30.07	%	PMID[527208]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-0.01	%	PMID[527209]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	0.17	%	PMID[527210]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-0.01	%	PMID[527211]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	20000.0	nM	PMID[527213]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	19952.62	nM	PMID[527213]
NPT2	Others	Unspecified		Potency	n.a.	6916.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	13800.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	7497.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	6007	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	8634.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	4730.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	9770	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	485.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	9438.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	8412	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	48966.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	26603.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	96.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	7760.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	13.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	149.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	38570.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	21689.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	37.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	43.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	1737.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	15089	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	10590.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	4.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	13685.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	87.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	477.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	48557.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	952.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	616.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	12197.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	266	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	19493.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	30637.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	968.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	23710.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	68589.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	24336.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	24541.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	1188.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	122	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	11882.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	21313.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	21872.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	10962.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	7562.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	12299.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	27306	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	54482.7	nM	PubChem BioAssay data set
NPT27233	SINGLE PROTEIN	Peroxisome proliferator-activated receptor gamma coactivator 1-alpha	Homo sapiens	Activity	=	145.34	%	PMID[527200]
NPT27233	SINGLE PROTEIN	Peroxisome proliferator-activated receptor gamma coactivator 1-alpha	Homo sapiens	FC	=	1.4	n.a.	PMID[527200]
NPT27235	SINGLE PROTEIN	Adenylate cyclase type VIII	Homo sapiens	FC	=	35.0	n.a.	PMID[527212]
NPT27235	SINGLE PROTEIN	Adenylate cyclase type VIII	Homo sapiens	EC50	=	93.7	nM	PMID[527212]

☑ 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 NPC289702 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	267
0.1-0.2	1895
0.2-0.3	5039
0.3-0.4	8058
0.4-0.5	12905
0.5-0.6	7349
0.6-0.7	5019
0.7-0.8	2030
0.8-0.85	121
0.85-0.9	11
0.9-0.95	1
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC208461
0.8889	High Similarity	NPC217329
0.8519	High Similarity	NPC100908
0.8482	Intermediate Similarity	NPC251310
0.8468	Intermediate Similarity	NPC213084
0.8468	Intermediate Similarity	NPC190185
0.8455	Intermediate Similarity	NPC7921
0.8455	Intermediate Similarity	NPC94509
0.8455	Intermediate Similarity	NPC198539
0.8455	Intermediate Similarity	NPC208998
0.844	Intermediate Similarity	NPC94650
0.844	Intermediate Similarity	NPC146945
0.844	Intermediate Similarity	NPC157476
0.844	Intermediate Similarity	NPC171888
0.8435	Intermediate Similarity	NPC105926
0.8435	Intermediate Similarity	NPC18945
0.8435	Intermediate Similarity	NPC265557
0.8435	Intermediate Similarity	NPC91693
0.8421	Intermediate Similarity	NPC470779
0.8393	Intermediate Similarity	NPC146432
0.8393	Intermediate Similarity	NPC122033
0.8393	Intermediate Similarity	NPC470854
0.8393	Intermediate Similarity	NPC474654
0.8393	Intermediate Similarity	NPC287343
0.8393	Intermediate Similarity	NPC470775
0.8393	Intermediate Similarity	NPC470778
0.8393	Intermediate Similarity	NPC176513
0.8393	Intermediate Similarity	NPC473590
0.8393	Intermediate Similarity	NPC97908
0.8378	Intermediate Similarity	NPC299849
0.8365	Intermediate Similarity	NPC477656
0.8365	Intermediate Similarity	NPC477655
0.8362	Intermediate Similarity	NPC476729
0.8348	Intermediate Similarity	NPC312833
0.8304	Intermediate Similarity	NPC89929
0.8304	Intermediate Similarity	NPC179626
0.8302	Intermediate Similarity	NPC72842
0.8302	Intermediate Similarity	NPC99510
0.8276	Intermediate Similarity	NPC67251
0.8269	Intermediate Similarity	NPC474724
0.8246	Intermediate Similarity	NPC469488
0.8241	Intermediate Similarity	NPC166993
0.822	Intermediate Similarity	NPC470780
0.8205	Intermediate Similarity	NPC24651
0.82	Intermediate Similarity	NPC59682
0.8198	Intermediate Similarity	NPC90769
0.8174	Intermediate Similarity	NPC112038
0.8165	Intermediate Similarity	NPC273155
0.8165	Intermediate Similarity	NPC231278
0.8165	Intermediate Similarity	NPC112895
0.8165	Intermediate Similarity	NPC218123
0.8158	Intermediate Similarity	NPC17772
0.8158	Intermediate Similarity	NPC204552
0.8158	Intermediate Similarity	NPC470776
0.8158	Intermediate Similarity	NPC188667
0.8148	Intermediate Similarity	NPC28791
0.8148	Intermediate Similarity	NPC295366
0.8148	Intermediate Similarity	NPC200957
0.8148	Intermediate Similarity	NPC138908
0.8142	Intermediate Similarity	NPC173686
0.8142	Intermediate Similarity	NPC251236
0.8142	Intermediate Similarity	NPC96312
0.8142	Intermediate Similarity	NPC474734
0.8142	Intermediate Similarity	NPC16081
0.8142	Intermediate Similarity	NPC40632
0.8142	Intermediate Similarity	NPC328374
0.8142	Intermediate Similarity	NPC207217
0.8137	Intermediate Similarity	NPC199543
0.8136	Intermediate Similarity	NPC181999
0.8131	Intermediate Similarity	NPC277074
0.8131	Intermediate Similarity	NPC61442
0.8131	Intermediate Similarity	NPC209298
0.8125	Intermediate Similarity	NPC477126
0.8125	Intermediate Similarity	NPC49451
0.8113	Intermediate Similarity	NPC111292
0.8103	Intermediate Similarity	NPC477046
0.8103	Intermediate Similarity	NPC102822
0.8095	Intermediate Similarity	NPC477653
0.8091	Intermediate Similarity	NPC27814
0.8087	Intermediate Similarity	NPC470777
0.8073	Intermediate Similarity	NPC86852
0.8073	Intermediate Similarity	NPC251824
0.807	Intermediate Similarity	NPC58662
0.8056	Intermediate Similarity	NPC283850
0.8056	Intermediate Similarity	NPC301787
0.8053	Intermediate Similarity	NPC473798
0.8053	Intermediate Similarity	NPC323821
0.8053	Intermediate Similarity	NPC117712
0.8053	Intermediate Similarity	NPC143268
0.8053	Intermediate Similarity	NPC45218
0.8053	Intermediate Similarity	NPC268238
0.8051	Intermediate Similarity	NPC470922
0.8037	Intermediate Similarity	NPC170615
0.8037	Intermediate Similarity	NPC164551
0.8036	Intermediate Similarity	NPC476964
0.8036	Intermediate Similarity	NPC472002
0.8036	Intermediate Similarity	NPC269530
0.8036	Intermediate Similarity	NPC40608
0.8018	Intermediate Similarity	NPC85391
0.8018	Intermediate Similarity	NPC137104
0.8018	Intermediate Similarity	NPC320383
0.8018	Intermediate Similarity	NPC474786
0.8017	Intermediate Similarity	NPC476961
0.8017	Intermediate Similarity	NPC472004
0.8	Intermediate Similarity	NPC473410
0.8	Intermediate Similarity	NPC471094
0.8	Intermediate Similarity	NPC297179
0.8	Intermediate Similarity	NPC37628
0.8	Intermediate Similarity	NPC63841
0.8	Intermediate Similarity	NPC293850
0.8	Intermediate Similarity	NPC469984
0.8	Intermediate Similarity	NPC240509
0.7983	Intermediate Similarity	NPC293112
0.7983	Intermediate Similarity	NPC477745
0.7982	Intermediate Similarity	NPC222833
0.7966	Intermediate Similarity	NPC11895
0.7965	Intermediate Similarity	NPC471252
0.7965	Intermediate Similarity	NPC477266
0.7963	Intermediate Similarity	NPC122811
0.7946	Intermediate Similarity	NPC469655
0.7946	Intermediate Similarity	NPC469656
0.7946	Intermediate Similarity	NPC474846
0.7946	Intermediate Similarity	NPC29505
0.7944	Intermediate Similarity	NPC308824
0.7944	Intermediate Similarity	NPC46848
0.7944	Intermediate Similarity	NPC242666
0.7934	Intermediate Similarity	NPC231529
0.7931	Intermediate Similarity	NPC476529
0.7931	Intermediate Similarity	NPC475775
0.7931	Intermediate Similarity	NPC473839
0.7931	Intermediate Similarity	NPC470186
0.7931	Intermediate Similarity	NPC77689
0.7931	Intermediate Similarity	NPC473636
0.7931	Intermediate Similarity	NPC211093
0.7928	Intermediate Similarity	NPC131903
0.7928	Intermediate Similarity	NPC42662
0.7928	Intermediate Similarity	NPC274827
0.7928	Intermediate Similarity	NPC141350
0.7925	Intermediate Similarity	NPC474793
0.7917	Intermediate Similarity	NPC470882
0.7917	Intermediate Similarity	NPC476008
0.7913	Intermediate Similarity	NPC469684
0.7913	Intermediate Similarity	NPC477116
0.7913	Intermediate Similarity	NPC475809
0.7913	Intermediate Similarity	NPC27999
0.7913	Intermediate Similarity	NPC134430
0.7909	Intermediate Similarity	NPC186054
0.7909	Intermediate Similarity	NPC201908
0.7909	Intermediate Similarity	NPC144854
0.7909	Intermediate Similarity	NPC471474
0.7909	Intermediate Similarity	NPC78966
0.7909	Intermediate Similarity	NPC176949
0.7909	Intermediate Similarity	NPC284732
0.7909	Intermediate Similarity	NPC112780
0.7909	Intermediate Similarity	NPC3316
0.7905	Intermediate Similarity	NPC469528
0.7905	Intermediate Similarity	NPC469369
0.7905	Intermediate Similarity	NPC256227
0.7899	Intermediate Similarity	NPC473255
0.7899	Intermediate Similarity	NPC81736
0.7899	Intermediate Similarity	NPC172154
0.789	Intermediate Similarity	NPC475036
0.789	Intermediate Similarity	NPC47281
0.789	Intermediate Similarity	NPC65523
0.7881	Intermediate Similarity	NPC170538
0.7876	Intermediate Similarity	NPC474516
0.7876	Intermediate Similarity	NPC473397
0.7876	Intermediate Similarity	NPC474927
0.787	Intermediate Similarity	NPC471254
0.787	Intermediate Similarity	NPC275990
0.7864	Intermediate Similarity	NPC198054
0.7864	Intermediate Similarity	NPC216137
0.7863	Intermediate Similarity	NPC317635
0.7863	Intermediate Similarity	NPC107338
0.7863	Intermediate Similarity	NPC268530
0.7863	Intermediate Similarity	NPC109607
0.7863	Intermediate Similarity	NPC329008
0.7863	Intermediate Similarity	NPC251226
0.7863	Intermediate Similarity	NPC154491
0.7857	Intermediate Similarity	NPC474567
0.7857	Intermediate Similarity	NPC471093
0.7851	Intermediate Similarity	NPC476859
0.785	Intermediate Similarity	NPC293890
0.785	Intermediate Similarity	NPC470388
0.7845	Intermediate Similarity	NPC284707
0.7843	Intermediate Similarity	NPC477443
0.7843	Intermediate Similarity	NPC477440
0.7838	Intermediate Similarity	NPC192813
0.7838	Intermediate Similarity	NPC277017
0.7838	Intermediate Similarity	NPC154608
0.7833	Intermediate Similarity	NPC473635
0.783	Intermediate Similarity	NPC473963
0.783	Intermediate Similarity	NPC474395
0.7826	Intermediate Similarity	NPC471816
0.7826	Intermediate Similarity	NPC270478
0.7826	Intermediate Similarity	NPC470628
0.7826	Intermediate Similarity	NPC474046
0.7826	Intermediate Similarity	NPC235539
0.7826	Intermediate Similarity	NPC152199
0.7826	Intermediate Similarity	NPC259306

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 NPC289702 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	254
0.1-0.2	2328
0.2-0.3	3682
0.3-0.4	1761
0.4-0.5	667
0.5-0.6	272
0.6-0.7	173
0.7-0.8	11
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD5345	Clinical (unspecified phase)
0.8919	High Similarity	NPD6921	Approved
0.7611	Intermediate Similarity	NPD4061	Clinical (unspecified phase)
0.7563	Intermediate Similarity	NPD6319	Approved
0.7521	Intermediate Similarity	NPD8328	Phase 3
0.7458	Intermediate Similarity	NPD8295	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD5955	Clinical (unspecified phase)
0.736	Intermediate Similarity	NPD7319	Approved
0.735	Intermediate Similarity	NPD4632	Approved
0.7317	Intermediate Similarity	NPD7492	Approved
0.7311	Intermediate Similarity	NPD7115	Discovery
0.7304	Intermediate Similarity	NPD8132	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD6054	Approved
0.7265	Intermediate Similarity	NPD8297	Approved
0.7258	Intermediate Similarity	NPD6616	Approved
0.7217	Intermediate Similarity	NPD6899	Approved
0.7217	Intermediate Similarity	NPD6881	Approved
0.7203	Intermediate Similarity	NPD8133	Approved
0.72	Intermediate Similarity	NPD7078	Approved
0.7193	Intermediate Similarity	NPD6675	Approved
0.7193	Intermediate Similarity	NPD7128	Approved
0.7193	Intermediate Similarity	NPD6402	Approved
0.7193	Intermediate Similarity	NPD5739	Approved
0.7179	Intermediate Similarity	NPD6649	Approved
0.7179	Intermediate Similarity	NPD6650	Approved
0.7155	Intermediate Similarity	NPD6372	Approved
0.7155	Intermediate Similarity	NPD6373	Approved
0.7154	Intermediate Similarity	NPD6370	Approved
0.7143	Intermediate Similarity	NPD7736	Approved
0.7131	Intermediate Similarity	NPD6059	Approved
0.713	Intermediate Similarity	NPD5697	Approved
0.713	Intermediate Similarity	NPD5954	Clinical (unspecified phase)
0.712	Intermediate Similarity	NPD7507	Approved
0.7094	Intermediate Similarity	NPD6883	Approved
0.7094	Intermediate Similarity	NPD7102	Approved
0.7094	Intermediate Similarity	NPD4634	Approved
0.7094	Intermediate Similarity	NPD7290	Approved
0.7073	Intermediate Similarity	NPD6016	Approved
0.7073	Intermediate Similarity	NPD6015	Approved
0.7069	Intermediate Similarity	NPD7320	Approved
0.7069	Intermediate Similarity	NPD6686	Approved
0.7063	Intermediate Similarity	NPD8293	Discontinued
0.7034	Intermediate Similarity	NPD6869	Approved
0.7034	Intermediate Similarity	NPD8130	Phase 1
0.7034	Intermediate Similarity	NPD6617	Approved
0.7034	Intermediate Similarity	NPD6847	Approved
0.7025	Intermediate Similarity	NPD6009	Approved
0.7016	Intermediate Similarity	NPD5988	Approved
0.7009	Intermediate Similarity	NPD6014	Approved
0.7009	Intermediate Similarity	NPD6012	Approved
0.7009	Intermediate Similarity	NPD6013	Approved
0.6991	Remote Similarity	NPD1700	Approved
0.6983	Remote Similarity	NPD5701	Approved
0.6975	Remote Similarity	NPD6882	Approved
0.6964	Remote Similarity	NPD4225	Approved
0.6964	Remote Similarity	NPD7638	Approved
0.696	Remote Similarity	NPD7604	Phase 2
0.6935	Remote Similarity	NPD8517	Approved
0.6935	Remote Similarity	NPD8516	Approved
0.6935	Remote Similarity	NPD8515	Approved
0.6935	Remote Similarity	NPD5983	Phase 2
0.6935	Remote Similarity	NPD8513	Phase 3
0.6923	Remote Similarity	NPD6011	Approved
0.6911	Remote Similarity	NPD7516	Approved
0.6903	Remote Similarity	NPD7640	Approved
0.6903	Remote Similarity	NPD7639	Approved
0.6881	Remote Similarity	NPD6411	Approved
0.685	Remote Similarity	NPD6336	Discontinued
0.6842	Remote Similarity	NPD5344	Discontinued
0.6829	Remote Similarity	NPD7327	Approved
0.6829	Remote Similarity	NPD7328	Approved
0.6783	Remote Similarity	NPD5211	Phase 2
0.6754	Remote Similarity	NPD5286	Approved
0.6754	Remote Similarity	NPD4696	Approved
0.6754	Remote Similarity	NPD5285	Approved
0.675	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6727	Remote Similarity	NPD8034	Phase 2
0.6727	Remote Similarity	NPD8035	Phase 2
0.6726	Remote Similarity	NPD7902	Approved
0.6726	Remote Similarity	NPD4755	Approved
0.6697	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6697	Remote Similarity	NPD6101	Approved
0.6695	Remote Similarity	NPD6412	Phase 2
0.6667	Remote Similarity	NPD5778	Approved
0.6667	Remote Similarity	NPD8074	Phase 3
0.6667	Remote Similarity	NPD6399	Phase 3
0.6667	Remote Similarity	NPD5779	Approved
0.6667	Remote Similarity	NPD5141	Approved
0.664	Remote Similarity	NPD7100	Approved
0.664	Remote Similarity	NPD7101	Approved
0.6638	Remote Similarity	NPD5225	Approved
0.6638	Remote Similarity	NPD5226	Approved
0.6638	Remote Similarity	NPD5224	Approved
0.6638	Remote Similarity	NPD4633	Approved
0.6615	Remote Similarity	NPD6033	Approved
0.6612	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.661	Remote Similarity	NPD6008	Approved
0.6609	Remote Similarity	NPD4700	Approved
0.6607	Remote Similarity	NPD7748	Approved
0.6581	Remote Similarity	NPD5175	Approved
0.6581	Remote Similarity	NPD5174	Approved
0.6579	Remote Similarity	NPD6084	Phase 2
0.6579	Remote Similarity	NPD6083	Phase 2
0.6577	Remote Similarity	NPD7983	Approved
0.6577	Remote Similarity	NPD7515	Phase 2
0.656	Remote Similarity	NPD6335	Approved
0.6552	Remote Similarity	NPD5223	Approved
0.6535	Remote Similarity	NPD8378	Approved
0.6535	Remote Similarity	NPD8380	Approved
0.6535	Remote Similarity	NPD8335	Approved
0.6535	Remote Similarity	NPD8379	Approved
0.6535	Remote Similarity	NPD8296	Approved
0.6532	Remote Similarity	NPD6274	Approved
0.6529	Remote Similarity	NPD6371	Approved
0.6514	Remote Similarity	NPD3573	Approved
0.6496	Remote Similarity	NPD7632	Discontinued
0.6491	Remote Similarity	NPD5222	Approved
0.6491	Remote Similarity	NPD5221	Approved
0.6491	Remote Similarity	NPD4697	Phase 3
0.6491	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6486	Remote Similarity	NPD46	Approved
0.6486	Remote Similarity	NPD6698	Approved
0.6481	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.648	Remote Similarity	NPD6317	Approved
0.6466	Remote Similarity	NPD6648	Approved
0.6466	Remote Similarity	NPD7260	Phase 2
0.646	Remote Similarity	NPD5282	Discontinued
0.646	Remote Similarity	NPD7900	Approved
0.646	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6457	Remote Similarity	NPD8294	Approved
0.6457	Remote Similarity	NPD8377	Approved
0.6442	Remote Similarity	NPD6114	Approved
0.6442	Remote Similarity	NPD6118	Approved
0.6442	Remote Similarity	NPD6115	Approved
0.6442	Remote Similarity	NPD6697	Approved
0.6435	Remote Similarity	NPD5173	Approved
0.6429	Remote Similarity	NPD6079	Approved
0.6429	Remote Similarity	NPD6313	Approved
0.6429	Remote Similarity	NPD6314	Approved
0.6417	Remote Similarity	NPD7899	Clinical (unspecified phase)
0.6406	Remote Similarity	NPD7503	Approved
0.6406	Remote Similarity	NPD6908	Approved
0.6406	Remote Similarity	NPD6909	Approved
0.6406	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.6406	Remote Similarity	NPD8033	Approved
0.6404	Remote Similarity	NPD1698	Clinical (unspecified phase)
0.64	Remote Similarity	NPD6868	Approved
0.6396	Remote Similarity	NPD5328	Approved
0.6387	Remote Similarity	NPD8170	Clinical (unspecified phase)
0.6379	Remote Similarity	NPD5696	Approved
0.6364	Remote Similarity	NPD4729	Approved
0.6364	Remote Similarity	NPD4730	Approved
0.6346	Remote Similarity	NPD6116	Phase 1
0.6333	Remote Similarity	NPD4768	Approved
0.6333	Remote Similarity	NPD4767	Approved
0.6324	Remote Similarity	NPD8415	Approved
0.6311	Remote Similarity	NPD3703	Phase 2
0.6303	Remote Similarity	NPD4754	Approved
0.629	Remote Similarity	NPD6053	Discontinued
0.6283	Remote Similarity	NPD7637	Suspended
0.6277	Remote Similarity	NPD8387	Clinical (unspecified phase)
0.6273	Remote Similarity	NPD3618	Phase 1
0.6261	Remote Similarity	NPD5695	Phase 3
0.626	Remote Similarity	NPD5250	Approved
0.626	Remote Similarity	NPD5248	Approved
0.626	Remote Similarity	NPD5249	Phase 3
0.626	Remote Similarity	NPD5247	Approved
0.626	Remote Similarity	NPD5251	Approved
0.625	Remote Similarity	NPD6117	Approved
0.623	Remote Similarity	NPD5128	Approved
0.621	Remote Similarity	NPD5217	Approved
0.621	Remote Similarity	NPD5215	Approved
0.621	Remote Similarity	NPD5216	Approved
0.6182	Remote Similarity	NPD1694	Approved
0.6176	Remote Similarity	NPD6845	Suspended
0.6161	Remote Similarity	NPD6672	Approved
0.6161	Remote Similarity	NPD5737	Approved
0.614	Remote Similarity	NPD5693	Phase 1
0.6129	Remote Similarity	NPD5135	Approved
0.6129	Remote Similarity	NPD5169	Approved
0.6129	Remote Similarity	NPD5134	Clinical (unspecified phase)
0.6126	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.6121	Remote Similarity	NPD5210	Approved
0.6121	Remote Similarity	NPD4629	Approved
0.6115	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6111	Remote Similarity	NPD1779	Approved
0.6111	Remote Similarity	NPD1780	Approved
0.6106	Remote Similarity	NPD4753	Phase 2
0.6091	Remote Similarity	NPD4786	Approved
0.609	Remote Similarity	NPD8451	Approved
0.6087	Remote Similarity	NPD4202	Approved
0.608	Remote Similarity	NPD5127	Approved
0.6071	Remote Similarity	NPD6333	Approved
0.6071	Remote Similarity	NPD6334	Approved
0.6071	Remote Similarity	NPD7524	Approved
0.6061	Remote Similarity	NPD7642	Approved
0.6058	Remote Similarity	NPD6113	Clinical (unspecified phase)
0.6055	Remote Similarity	NPD6435	Approved
0.6055	Remote Similarity	NPD3667	Approved
0.6053	Remote Similarity	NPD5785	Approved

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