NPASS Compound

Structure

CID313663 OpenBabel06191716122D 37 40 0 0 1 0 0 0 0 0999 V2000 -2.5981 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0981 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5981 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0981 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.2321 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 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 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 -1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 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 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 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 -2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 -2.3660 0.0000 C 0 0 0 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 1.7321 -1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -5.5000 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 -0.0000 -0.0000 0.0000 N 0 0 0 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 -4.0981 -4.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0981 -6.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 31 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 21 1 0 0 0 0 10 26 2 0 0 0 0 11 26 1 0 0 0 0 12 27 2 0 0 0 0 13 27 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 24 2 0 0 0 0 16 18 2 0 0 0 0 16 24 1 0 0 0 0 17 25 2 0 0 0 0 18 25 1 0 0 0 0 19 22 1 0 0 0 0 19 28 1 0 0 0 0 20 23 1 0 0 0 0 20 28 1 0 0 0 0 21 33 1 0 0 0 0 22 33 1 0 0 0 0 23 33 1 0 0 0 0 24 29 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 27 32 1 0 0 0 0 28 32 1 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 35 2 0 0 0 0 30 36 1 0 0 0 0 32 37 1 0 0 0 0 M END $$$$

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

Download Data

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

Natural Product: NPC313663

*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

☑ 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
ED50	1
IC50	19
Ki	2
MIC	1
Others	126
Potency	11

Activity Type	# Activity
Cell Line	8
Individual Protein	39
NON-MOLECULAR	7
Organism	23
Others	51
PHENOTYPE	26
Protein Complex	1
Tissue	3
Uncleic Acid	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT612	Individual Protein	Canalicular multispecific organic anion transporter 1	Homo sapiens	Activity	=	97.0	%	PMID[451142]
NPT492	Cell Line	Caco-2	Homo sapiens	Papp	=	4.0	nm/s	PMID[451145]
NPT251	Individual Protein	Histamine H1 receptor	Homo sapiens	IC50	=	78.0	nM	PMID[451145]
NPT251	Individual Protein	Histamine H1 receptor	Homo sapiens	Ki	=	27.0	nM	PMID[451147]
NPT616	Cell Line	MDCK	Canis lupus familiaris	logPapp	=	-6.32	n.a.	PMID[451149]
NPT5174	Individual Protein	Cholesteryl ester transfer protein	Oryctolagus cuniculus	Inhibition	=	0.0	%	PMID[451150]
NPT483	Individual Protein	Prelamin-A/C	Homo sapiens	Potency	=	158.5	nM	PMID[451151]
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	=	39810.7	nM	PMID[451151]
NPT58	Individual Protein	Bloom syndrome protein	Homo sapiens	Potency	=	8.9	nM	PMID[451151]
NPT443	Individual Protein	Histone acetyltransferase GCN5	Homo sapiens	Potency	n.a.	39810.7	nM	PMID[451156]
NPT62	Individual Protein	6-phospho-1-fructokinase	Trypanosoma brucei	Potency	n.a.	33807.8	nM	PMID[451156]
NPT492	Cell Line	Caco-2	Homo sapiens	logPapp	=	-5.7	n.a.	PMID[451158]
NPT251	Individual Protein	Histamine H1 receptor	Homo sapiens	IC50	=	78.0	nM	PMID[451159]
NPT1733	Individual Protein	Solute carrier organic anion transporter family member 1A2	Homo sapiens	Km	=	6400.0	nM	PMID[451165]
NPT305	Individual Protein	Solute carrier organic anion transporter family member 1A4	Rattus norvegicus	Km	=	6000.0	nM	PMID[451165]
NPT622	Individual Protein	Solute carrier organic anion transporter family member 2B1	Homo sapiens	Inhibition	=	-5.8	%	PMID[451168]
NPT616	Cell Line	MDCK	Canis lupus familiaris	Papp	=	6.6	ucm/s	PMID[451169]
NPT616	Cell Line	MDCK	Canis lupus familiaris	Ratio	=	6.8	n.a.	PMID[451169]
NPT104	Individual Protein	Cerebroside-sulfatase	Homo sapiens	Potency	n.a.	2685.5	nM	PMID[451156]
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	177.8	nM	PMID[451151]
NPT251	Individual Protein	Histamine H1 receptor	Homo sapiens	IC50	=	15.0	nM	PMID[451175]
NPT1463	Individual Protein	Cytochrome P450 2J2	Homo sapiens	IC50	>	50000.0	nM	PMID[451177]
NPT984	Cell Line	Hepatocyte		CL	=	117.0	uL.min-1.(10^6cells)-1	PMID[451179]
NPT984	Cell Line	Hepatocyte		Km	=	4700.0	nM	PMID[451179]
NPT984	Cell Line	Hepatocyte		CL	=	17.0	uL.min-1.(10^6cells)-1	PMID[451179]
NPT622	Individual Protein	Solute carrier organic anion transporter family member 2B1	Homo sapiens	Drug uptake	=	28.5	%	PMID[451181]
NPT622	Individual Protein	Solute carrier organic anion transporter family member 2B1	Homo sapiens	Drug uptake	=	121.0	%	PMID[451181]
NPT622	Individual Protein	Solute carrier organic anion transporter family member 2B1	Homo sapiens	Drug uptake	=	147.0	%	PMID[451181]
NPT622	Individual Protein	Solute carrier organic anion transporter family member 2B1	Homo sapiens	Drug uptake	=	0.056	uL	PMID[451181]
NPT98	Individual Protein	HERG	Homo sapiens	IC50	=	21570.0	nM	PMID[451137]
NPT605	Organism	Homo sapiens	Homo sapiens	T1/2	=	18.3	hr	PMID[451138]
NPT27	Others	Unspecified		B	=	65.0	%	PMID[451138]
NPT27	Others	Unspecified		Vd	=	5.6	L.kg-1	PMID[451138]
NPT98	Individual Protein	HERG	Homo sapiens	IC50	=	23000.0	nM	PMID[451139]
NPT98	Individual Protein	HERG	Homo sapiens	IC50	=	21379.62	nM	PMID[451140]
NPT98	Individual Protein	HERG	Homo sapiens	IC50	=	23000.0	nM	PMID[451141]
NPT98	Individual Protein	HERG	Homo sapiens	IC50	=	65000.0	nM	PMID[451143]
NPT98	Individual Protein	HERG	Homo sapiens	IC50	=	21379.62	nM	PMID[451144]
NPT35	Others	n.a.		LogD	=	1.85	n.a.	PMID[451144]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	70.0	%	PMID[451145]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	61.0	%	PMID[451145]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	6.0	%	PMID[451145]
NPT27	Others	Unspecified		permeability	=	2.8	10'-6 cm/s	PMID[451146]
NPT605	Organism	Homo sapiens	Homo sapiens	F	=	30.0	%	PMID[451146]
NPT98	Individual Protein	HERG	Homo sapiens	Inhibition	=	3.0	%	PMID[451147]
NPT938	Organism	Cavia porcellus	Cavia porcellus	ED50	=	0.08	mg.kg-1	PMID[451147]
NPT98	Individual Protein	HERG	Homo sapiens	IC50	>	100000.0	nM	PMID[451147]
NPT938	Organism	Cavia porcellus	Cavia porcellus	MED	=	100.0	mg kg-1	PMID[451147]
NPT98	Individual Protein	HERG	Homo sapiens	IC50	>	100.0	nM	PMID[451147]
NPT615	Tissue	Skin	Homo sapiens	log Pe	=	-1.1	n.a.	PMID[451148]
NPT35	Others	n.a.		LogD	=	2.3	n.a.	PMID[451148]
NPT27	Others	Unspecified		permeability	=	0.06	10'-4 cm/s	PMID[451149]
NPT35	Others	n.a.		Daq	=	5.9	10'-6cm2/s	PMID[451149]
NPT35	Others	n.a.		LogP	=	2.08	n.a.	PMID[451149]
NPT605	Organism	Homo sapiens	Homo sapiens	F	=	30.0	%	PMID[451149]
NPT35	Others	n.a.		pKa	=	4.2	n.a.	PMID[451149]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Potency	=	10000.0	nM	PMID[451151]
NPT98	Individual Protein	HERG	Homo sapiens	IC50	=	22908.68	nM	PMID[451152]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	Composite Activity - Active	=	0.0	n.a.	PMID[451155]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	Composite Activity - Marginal	=	0.0	n.a.	PMID[451155]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	Alkaline Phosphatase Increase - Index Value	=	0.0	n.a.	PMID[451155]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	Alkaline Phosphatase Increase - Number of Reports	<	4.0	n.a.	PMID[451155]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	SGOT Increase - Index Value	=	0.0	n.a.	PMID[451155]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	SGOT Increase - Number of Reports	<	4.0	n.a.	PMID[451155]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	SGPT Increase - Index Value	=	0.0	n.a.	PMID[451155]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	SGPT Increase - Number of Reports	<	4.0	n.a.	PMID[451155]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	LDH Increase - Index Value	=	0.0	n.a.	PMID[451155]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	LDH Increase - Number of Reports	<	4.0	n.a.	PMID[451155]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	GGT Increase - Index Value	=	0.0	n.a.	PMID[451155]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	GGT Increase - Number of Reports	<	4.0	n.a.	PMID[451155]
NPT755	Individual Protein	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	Homo sapiens	Potency	n.a.	4775.5	nM	PMID[451156]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	6.0	%	PMID[451159]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	61.0	%	PMID[451159]
NPT32	Organism	Mus musculus	Mus musculus	ED70	=	4.84	mg kg-1	PMID[451159]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	62.0	%	PMID[451159]
NPT2	Others	Unspecified		Potency	n.a.	6309.6	nM	PMID[451151]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_bilirubinemia	=	0.0	n.a.	PMID[451161]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_cholecystitis	=	0.0	n.a.	PMID[451161]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_cholelithiasis	=	0.0	n.a.	PMID[451161]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_cirrhosis	=	0.0	n.a.	PMID[451161]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_elevated liver function tests	=	0.0	n.a.	PMID[451161]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_hepatic failure	=	0.0	n.a.	PMID[451161]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_hepatic necrosis	=	0.0	n.a.	PMID[451161]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_hepatitis	=	0.0	n.a.	PMID[451161]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_hepatomegaly	=	0.0	n.a.	PMID[451161]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_jaundice	=	0.0	n.a.	PMID[451161]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_liver disease	=	0.0	n.a.	PMID[451161]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_liver fatty	=	0.0	n.a.	PMID[451161]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_liver function tests abnormal	=	0.0	n.a.	PMID[451161]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_Combined Scores	=	0.0	n.a.	PMID[451161]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	39.0	%	PMID[451162]
NPT98	Individual Protein	HERG	Homo sapiens	IC50	=	23000.0	nM	PMID[451163]
NPT752	Individual Protein	Solute carrier organic anion transporter family member 1A1	Rattus norvegicus	Km	=	32000.0	nM	PMID[451165]
NPT72	Individual Protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	6.0	%	PMID[451168]
NPT73	Individual Protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	28.9	%	PMID[451168]
NPT27	Others	Unspecified		Ratio	=	50.0	n.a.	PMID[451169]
NPT317	Uncleic Acid	Nucleic Acid		BPR	=	0.27	n.a.	PMID[451169]
NPT317	Uncleic Acid	Nucleic Acid		BPR	=	0.005	n.a.	PMID[451169]
NPT20913	TISSUE	Whole blood	Homo sapiens	Retention_time	=	5.93	min	PMID[451170]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (moderate)	=	1.0	n.a.	PMID[451171]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (moderate)	=	1.8	%	PMID[451171]
NPT2	Others	Unspecified		Hepatotoxicity (acute)	=	0.0	n.a.	PMID[451171]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (acute)	=	0.0	%	PMID[451171]
NPT2	Others	Unspecified		Hepatotoxicity (cytolytic)	=	0.0	n.a.	PMID[451171]
NPT2	Others	Unspecified		Hepatotoxicity (choleostasis)	=	0.0	n.a.	PMID[451171]
NPT2	Others	Unspecified		Hepatotoxicity (severe hepatitis)	=	0.0	n.a.	PMID[451171]
NPT2	Others	Unspecified		Hepatotoxicity (chronic liver disease)	=	0.0	n.a.	PMID[451171]
NPT2	Others	Unspecified		Hepatotoxicity (cirrhosis)	=	0.0	n.a.	PMID[451171]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (granulomatous hepatitis)	=	0.0	n.a.	PMID[451171]
NPT2	Others	Unspecified		Hepatotoxicity (association with vascular disease)	=	0.0	n.a.	PMID[451171]
NPT2	Others	Unspecified		Hepatotoxicity (steatosis)	=	0.0	n.a.	PMID[451171]
NPT2	Others	Unspecified		Hepatotoxicity (malignant tumour)	=	0.0	n.a.	PMID[451171]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (benign tumour)	=	0.0	n.a.	PMID[451171]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Fu	=	0.78	n.a.	PMID[451172]
NPT27	Others	Unspecified		PPB	n.a.	62.94	%	PMID[451173]
NPT27	Others	Unspecified		PPB	n.a.	76.81	%	PMID[451173]
NPT27	Others	Unspecified		PPB	n.a.	84.9	%	PMID[451173]
NPT35	Others	n.a.		pKa_B1	n.a.	7.53	n.a.	PMID[451173]
NPT35	Others	n.a.		LogD7.4	n.a.	0.42	n.a.	PMID[451173]
NPT35	Others	n.a.		pKa_A1	n.a.	2.26	n.a.	PMID[451173]
NPT27	Others	Unspecified		CL	<	3.0	uL.min-1.(10^6cells)-1	PMID[451173]
NPT27	Others	Unspecified		CL	<	3.0	mL.min-1.g-1	PMID[451173]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	256.0	ug.mL-1	PMID[451174]
NPT5484	Protein Complex	DNA gyrase	Staphylococcus aureus	IC50	>	500000.0	nM	PMID[451174]
NPT2	Others	Unspecified		IC50	>	333000.0	nM	PMID[451174]
NPT98	Individual Protein	HERG	Homo sapiens	Ki	=	23000.0	nM	PMID[451175]
NPT35	Others	n.a.		Papp	=	6.6	10'-6 cm/s	PMID[451175]
NPT27	Others	Unspecified		Ratio	=	46.0	n.a.	PMID[451176]
NPT27	Others	Unspecified		Ratio	=	0.6	n.a.	PMID[451176]
NPT27	Others	Unspecified		Papp	=	1.0	ucm/s	PMID[451176]
NPT27	Others	Unspecified		Papp	=	1.7	ucm/s	PMID[451176]
NPT27	Others	Unspecified		Ratio	=	2.0	n.a.	PMID[451176]
NPT27	Others	Unspecified		Papp	=	2.3	ucm/s	PMID[451176]
NPT27	Others	Unspecified		Papp	=	1.2	ucm/s	PMID[451176]
NPT624	Tissue	Plasma	Mus musculus	Ratio AUC	=	4.6	n.a.	PMID[451176]
NPT27	Others	Unspecified		Ratio	=	70.0	n.a.	PMID[451176]
NPT27	Others	Unspecified		Ratio	=	57.0	n.a.	PMID[451176]
NPT27	Others	Unspecified		Drug excretion	=	23.0	%	PMID[451178]
NPT27	Others	Unspecified		Drug excretion	=	28.0	%	PMID[451178]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CL	=	42.11	mL.min-1.kg-1	PMID[451178]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CL	=	8.0	mL.min-1.kg-1	PMID[451178]
NPT605	Organism	Homo sapiens	Homo sapiens	CL	=	4.0	mL.min-1.kg-1	PMID[451178]
NPT605	Organism	Homo sapiens	Homo sapiens	CL	=	1.4	mL.min-1.kg-1	PMID[451178]
NPT605	Organism	Homo sapiens	Homo sapiens	DILI_severity_class	=	0.0	n.a.	PMID[451180]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Hit score	=	0.1118	n.a.	PMID[451182]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	39.0	%	PMID[451183]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	20000.0	nM	PMID[451184]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	19952.62	nM	PMID[451184]
NPT35	Others	n.a.		pKa	=	4.7	n.a.	PMID[451185]
NPT27	Others	Unspecified		Papp	=	0.4	10^-6 cm/s	PMID[451185]
NPT35	Others	n.a.		LogD	=	0.3	n.a.	PMID[451185]
NPT27	Others	Unspecified		Fu	=	0.00301	n.a.	PMID[451185]
NPT27	Others	Unspecified		Ratio	=	0.915	n.a.	PMID[451185]
NPT27	Others	Unspecified		Ratio	=	0.804	n.a.	PMID[451185]
NPT27	Others	Unspecified		CL	=	6.0	mL.min-1.kg-1	PMID[451185]
NPT27	Others	Unspecified		CL	=	1.3	mL.min-1.kg-1	PMID[451185]
NPT27	Others	Unspecified		Fu	=	0.00421	n.a.	PMID[451185]
NPT35	Others	n.a.		pKa	=	9.3	n.a.	PMID[451185]

☑ 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 NPC313663 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	137
0.1-0.2	666
0.2-0.3	1799
0.3-0.4	5931
0.4-0.5	15610
0.5-0.6	16172
0.6-0.7	2279
0.7-0.8	102
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.791	Intermediate Similarity	NPC285394
0.7846	Intermediate Similarity	NPC212891
0.7746	Intermediate Similarity	NPC316906
0.7717	Intermediate Similarity	NPC292758
0.7717	Intermediate Similarity	NPC158854
0.7717	Intermediate Similarity	NPC65855
0.7664	Intermediate Similarity	NPC65310
0.7656	Intermediate Similarity	NPC475002
0.7656	Intermediate Similarity	NPC95126
0.763	Intermediate Similarity	NPC317474
0.763	Intermediate Similarity	NPC213126
0.763	Intermediate Similarity	NPC293831
0.763	Intermediate Similarity	NPC169485
0.763	Intermediate Similarity	NPC84281
0.763	Intermediate Similarity	NPC369
0.763	Intermediate Similarity	NPC291027
0.7597	Intermediate Similarity	NPC471188
0.7519	Intermediate Similarity	NPC45794
0.7481	Intermediate Similarity	NPC234337
0.7481	Intermediate Similarity	NPC133389
0.7481	Intermediate Similarity	NPC183339
0.7444	Intermediate Similarity	NPC105141
0.7444	Intermediate Similarity	NPC242764
0.7424	Intermediate Similarity	NPC221275
0.7391	Intermediate Similarity	NPC473938
0.7376	Intermediate Similarity	NPC69496
0.7357	Intermediate Similarity	NPC470753
0.7357	Intermediate Similarity	NPC253681
0.7357	Intermediate Similarity	NPC473220
0.7344	Intermediate Similarity	NPC94751
0.7344	Intermediate Similarity	NPC142326
0.7325	Intermediate Similarity	NPC476750
0.7312	Intermediate Similarity	NPC476749
0.7305	Intermediate Similarity	NPC51448
0.7305	Intermediate Similarity	NPC115797
0.7286	Intermediate Similarity	NPC470765
0.7286	Intermediate Similarity	NPC275576
0.7279	Intermediate Similarity	NPC150712
0.7267	Intermediate Similarity	NPC328824
0.7266	Intermediate Similarity	NPC85511
0.7266	Intermediate Similarity	NPC77691
0.7248	Intermediate Similarity	NPC473922
0.7246	Intermediate Similarity	NPC167323
0.7246	Intermediate Similarity	NPC269923
0.7241	Intermediate Similarity	NPC475318
0.7241	Intermediate Similarity	NPC474855
0.7241	Intermediate Similarity	NPC9687
0.7241	Intermediate Similarity	NPC118099
0.7241	Intermediate Similarity	NPC49577
0.7241	Intermediate Similarity	NPC151706
0.7241	Intermediate Similarity	NPC475598
0.7241	Intermediate Similarity	NPC293377
0.7241	Intermediate Similarity	NPC260045
0.7241	Intermediate Similarity	NPC474811
0.7241	Intermediate Similarity	NPC90194
0.7241	Intermediate Similarity	NPC474787
0.7241	Intermediate Similarity	NPC476102
0.7241	Intermediate Similarity	NPC273907
0.7241	Intermediate Similarity	NPC79465
0.7241	Intermediate Similarity	NPC76785
0.7234	Intermediate Similarity	NPC199738
0.7234	Intermediate Similarity	NPC210950
0.7234	Intermediate Similarity	NPC169913
0.7226	Intermediate Similarity	NPC190663
0.7222	Intermediate Similarity	NPC233910
0.7222	Intermediate Similarity	NPC245836
0.7214	Intermediate Similarity	NPC474847
0.7214	Intermediate Similarity	NPC4974
0.7206	Intermediate Similarity	NPC254233
0.7203	Intermediate Similarity	NPC183722
0.7194	Intermediate Similarity	NPC273336
0.7194	Intermediate Similarity	NPC182333
0.7192	Intermediate Similarity	NPC478140
0.7192	Intermediate Similarity	NPC471864
0.7171	Intermediate Similarity	NPC94602
0.7152	Intermediate Similarity	NPC475578
0.7132	Intermediate Similarity	NPC471186
0.7123	Intermediate Similarity	NPC475627
0.7123	Intermediate Similarity	NPC18982
0.7123	Intermediate Similarity	NPC475457
0.7123	Intermediate Similarity	NPC473360
0.7123	Intermediate Similarity	NPC475346
0.7123	Intermediate Similarity	NPC203486
0.7122	Intermediate Similarity	NPC160493
0.7113	Intermediate Similarity	NPC5486
0.7109	Intermediate Similarity	NPC19856
0.7103	Intermediate Similarity	NPC244866
0.7097	Intermediate Similarity	NPC275839
0.7095	Intermediate Similarity	NPC153007
0.7095	Intermediate Similarity	NPC262324
0.707	Intermediate Similarity	NPC93343
0.7059	Intermediate Similarity	NPC476757
0.7055	Intermediate Similarity	NPC132847
0.705	Intermediate Similarity	NPC472981
0.7029	Intermediate Similarity	NPC472708
0.7027	Intermediate Similarity	NPC472804
0.7023	Intermediate Similarity	NPC27252
0.7023	Intermediate Similarity	NPC472979
0.7021	Intermediate Similarity	NPC307020
0.7007	Intermediate Similarity	NPC48929
0.7007	Intermediate Similarity	NPC126516
0.7	Intermediate Similarity	NPC105899
0.7	Intermediate Similarity	NPC26285
0.7	Intermediate Similarity	NPC79921
0.6993	Remote Similarity	NPC89923
0.6993	Remote Similarity	NPC71933
0.6993	Remote Similarity	NPC239990
0.6993	Remote Similarity	NPC472556
0.6993	Remote Similarity	NPC105114
0.6993	Remote Similarity	NPC152850
0.6992	Remote Similarity	NPC133308
0.698	Remote Similarity	NPC249817
0.698	Remote Similarity	NPC243893
0.6978	Remote Similarity	NPC470585
0.6972	Remote Similarity	NPC47667
0.697	Remote Similarity	NPC159767
0.697	Remote Similarity	NPC155506
0.6966	Remote Similarity	NPC126859
0.6966	Remote Similarity	NPC259665
0.6966	Remote Similarity	NPC89769
0.6962	Remote Similarity	NPC217801
0.6954	Remote Similarity	NPC224491
0.6954	Remote Similarity	NPC475128
0.6953	Remote Similarity	NPC225079
0.6953	Remote Similarity	NPC128248
0.6953	Remote Similarity	NPC469481
0.6953	Remote Similarity	NPC136810
0.6953	Remote Similarity	NPC133809
0.695	Remote Similarity	NPC472415
0.6944	Remote Similarity	NPC472413
0.6944	Remote Similarity	NPC40488
0.6944	Remote Similarity	NPC116057
0.694	Remote Similarity	NPC471189
0.694	Remote Similarity	NPC66208
0.6939	Remote Similarity	NPC90693
0.6939	Remote Similarity	NPC64897
0.6933	Remote Similarity	NPC22676
0.6933	Remote Similarity	NPC198621
0.6933	Remote Similarity	NPC475482
0.6933	Remote Similarity	NPC239770
0.6933	Remote Similarity	NPC216940
0.6928	Remote Similarity	NPC475122
0.6923	Remote Similarity	NPC137416
0.6923	Remote Similarity	NPC136453
0.6918	Remote Similarity	NPC42423
0.6918	Remote Similarity	NPC257390
0.6918	Remote Similarity	NPC246913
0.6914	Remote Similarity	NPC253738
0.6913	Remote Similarity	NPC279463
0.6913	Remote Similarity	NPC281104
0.6913	Remote Similarity	NPC477874
0.6913	Remote Similarity	NPC472374
0.6913	Remote Similarity	NPC173569
0.6913	Remote Similarity	NPC472372
0.6912	Remote Similarity	NPC186933
0.6906	Remote Similarity	NPC42657
0.6901	Remote Similarity	NPC307139
0.6899	Remote Similarity	NPC304873
0.6894	Remote Similarity	NPC472980
0.6894	Remote Similarity	NPC249811
0.6892	Remote Similarity	NPC329913
0.689	Remote Similarity	NPC30171
0.6883	Remote Similarity	NPC476973
0.6883	Remote Similarity	NPC472571
0.6883	Remote Similarity	NPC177940
0.6883	Remote Similarity	NPC473088
0.6883	Remote Similarity	NPC96903
0.6883	Remote Similarity	NPC472572
0.6883	Remote Similarity	NPC174982
0.6883	Remote Similarity	NPC470157
0.6883	Remote Similarity	NPC29704
0.6883	Remote Similarity	NPC472575
0.6883	Remote Similarity	NPC184817
0.6883	Remote Similarity	NPC158663
0.6883	Remote Similarity	NPC171525
0.6883	Remote Similarity	NPC200471
0.6883	Remote Similarity	NPC70403
0.6883	Remote Similarity	NPC470159
0.6883	Remote Similarity	NPC472568
0.6883	Remote Similarity	NPC469349
0.6883	Remote Similarity	NPC471104
0.6875	Remote Similarity	NPC190849
0.6875	Remote Similarity	NPC171007
0.687	Remote Similarity	NPC243601
0.6863	Remote Similarity	NPC163087
0.6863	Remote Similarity	NPC477468
0.6863	Remote Similarity	NPC91703
0.6861	Remote Similarity	NPC9274
0.6859	Remote Similarity	NPC266265
0.6859	Remote Similarity	NPC92293
0.6859	Remote Similarity	NPC270590
0.6859	Remote Similarity	NPC301556
0.6859	Remote Similarity	NPC471101
0.6857	Remote Similarity	NPC478016
0.6857	Remote Similarity	NPC80150
0.6857	Remote Similarity	NPC478014
0.6857	Remote Similarity	NPC172769
0.6857	Remote Similarity	NPC166521
0.6857	Remote Similarity	NPC184195
0.6857	Remote Similarity	NPC281470

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 NPC313663 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	105
0.1-0.2	433
0.2-0.3	900
0.3-0.4	1666
0.4-0.5	3024
0.5-0.6	2237
0.6-0.7	629
0.7-0.8	138
0.8-0.85	14
0.85-0.9	2
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD7715	Approved
1.0	High Similarity	NPD7714	Approved
0.9032	High Similarity	NPD7725	Approved
0.8613	High Similarity	NPD7702	Clinical (unspecified phase)
0.8309	Intermediate Similarity	NPD5121	Approved
0.8309	Intermediate Similarity	NPD5120	Approved
0.8309	Intermediate Similarity	NPD5119	Approved
0.8284	Intermediate Similarity	NPD4620	Approved
0.8284	Intermediate Similarity	NPD5203	Approved
0.8284	Intermediate Similarity	NPD5201	Approved
0.8284	Intermediate Similarity	NPD4617	Approved
0.8102	Intermediate Similarity	NPD7713	Phase 3
0.8077	Intermediate Similarity	NPD6993	Approved
0.8077	Intermediate Similarity	NPD6994	Approved
0.803	Intermediate Similarity	NPD7437	Approved
0.803	Intermediate Similarity	NPD7436	Approved
0.8015	Intermediate Similarity	NPD5202	Clinical (unspecified phase)
0.7984	Intermediate Similarity	NPD4574	Approved
0.7984	Intermediate Similarity	NPD4576	Approved
0.791	Intermediate Similarity	NPD5159	Phase 2
0.791	Intermediate Similarity	NPD5158	Clinical (unspecified phase)
0.791	Intermediate Similarity	NPD5157	Phase 1
0.7852	Intermediate Similarity	NPD5667	Approved
0.784	Intermediate Similarity	NPD4095	Clinical (unspecified phase)
0.7794	Intermediate Similarity	NPD6565	Approved
0.7794	Intermediate Similarity	NPD6564	Approved
0.7794	Intermediate Similarity	NPD6563	Approved
0.7786	Intermediate Similarity	NPD6309	Approved
0.7786	Intermediate Similarity	NPD6310	Approved
0.7786	Intermediate Similarity	NPD6311	Approved
0.7761	Intermediate Similarity	NPD4806	Approved
0.7761	Intermediate Similarity	NPD4807	Approved
0.7746	Intermediate Similarity	NPD7231	Approved
0.7746	Intermediate Similarity	NPD7230	Approved
0.7744	Intermediate Similarity	NPD5305	Approved
0.7744	Intermediate Similarity	NPD5306	Approved
0.7717	Intermediate Similarity	NPD1756	Approved
0.7717	Intermediate Similarity	NPD1752	Approved
0.7704	Intermediate Similarity	NPD7250	Approved
0.7704	Intermediate Similarity	NPD7249	Approved
0.7687	Intermediate Similarity	NPD4136	Approved
0.7687	Intermediate Similarity	NPD4106	Approved
0.7687	Intermediate Similarity	NPD4135	Approved
0.7681	Intermediate Similarity	NPD5204	Approved
0.7676	Intermediate Similarity	NPD6817	Clinical (unspecified phase)
0.7664	Intermediate Similarity	NPD2627	Approved
0.7664	Intermediate Similarity	NPD2628	Approved
0.7664	Intermediate Similarity	NPD2159	Approved
0.7664	Intermediate Similarity	NPD2160	Approved
0.7664	Intermediate Similarity	NPD2625	Approved
0.7664	Intermediate Similarity	NPD2626	Approved
0.7661	Intermediate Similarity	NPD4658	Approved
0.7661	Intermediate Similarity	NPD4656	Approved
0.7656	Intermediate Similarity	NPD4025	Clinical (unspecified phase)
0.763	Intermediate Similarity	NPD4217	Approved
0.763	Intermediate Similarity	NPD2610	Approved
0.763	Intermediate Similarity	NPD3132	Approved
0.763	Intermediate Similarity	NPD2608	Approved
0.763	Intermediate Similarity	NPD3131	Approved
0.763	Intermediate Similarity	NPD4216	Approved
0.763	Intermediate Similarity	NPD2612	Approved
0.763	Intermediate Similarity	NPD2611	Approved
0.763	Intermediate Similarity	NPD4215	Approved
0.763	Intermediate Similarity	NPD4218	Approved
0.763	Intermediate Similarity	NPD5351	Clinical (unspecified phase)
0.763	Intermediate Similarity	NPD2609	Approved
0.763	Intermediate Similarity	NPD5350	Clinical (unspecified phase)
0.7552	Intermediate Similarity	NPD3528	Clinical (unspecified phase)
0.7551	Intermediate Similarity	NPD7488	Clinical (unspecified phase)
0.7537	Intermediate Similarity	NPD4102	Approved
0.7537	Intermediate Similarity	NPD4105	Approved
0.752	Intermediate Similarity	NPD4231	Approved
0.752	Intermediate Similarity	NPD4229	Approved
0.7518	Intermediate Similarity	NPD4621	Approved
0.7518	Intermediate Similarity	NPD4619	Approved
0.75	Intermediate Similarity	NPD7910	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6591	Clinical (unspecified phase)
0.7448	Intermediate Similarity	NPD3648	Clinical (unspecified phase)
0.7442	Intermediate Similarity	NPD3646	Clinical (unspecified phase)
0.744	Intermediate Similarity	NPD4818	Approved
0.744	Intermediate Similarity	NPD4817	Approved
0.7429	Intermediate Similarity	NPD3663	Approved
0.7429	Intermediate Similarity	NPD3664	Approved
0.7429	Intermediate Similarity	NPD3662	Phase 3
0.7429	Intermediate Similarity	NPD3661	Approved
0.7413	Intermediate Similarity	NPD6346	Approved
0.7391	Intermediate Similarity	NPD1755	Approved
0.7385	Intermediate Similarity	NPD4253	Approved
0.7385	Intermediate Similarity	NPD4254	Approved
0.7385	Intermediate Similarity	NPD2201	Approved
0.7376	Intermediate Similarity	NPD2613	Approved
0.7357	Intermediate Similarity	NPD4980	Approved
0.7344	Intermediate Similarity	NPD5704	Approved
0.7344	Intermediate Similarity	NPD5706	Approved
0.7344	Intermediate Similarity	NPD5705	Approved
0.7343	Intermediate Similarity	NPD7086	Phase 2
0.7315	Intermediate Similarity	NPD2575	Approved
0.7313	Intermediate Similarity	NPD6775	Clinical (unspecified phase)
0.7308	Intermediate Similarity	NPD5240	Approved
0.7308	Intermediate Similarity	NPD5237	Approved
0.7308	Intermediate Similarity	NPD5236	Approved
0.7308	Intermediate Similarity	NPD5235	Approved
0.7308	Intermediate Similarity	NPD5239	Approved
0.7302	Intermediate Similarity	NPD4719	Phase 2
0.7293	Intermediate Similarity	NPD2629	Approved
0.7293	Intermediate Similarity	NPD5951	Approved
0.7255	Intermediate Similarity	NPD7427	Discontinued
0.7244	Intermediate Similarity	NPD3683	Approved
0.7244	Intermediate Similarity	NPD3681	Approved
0.7226	Intermediate Similarity	NPD7163	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD5238	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD2570	Approved
0.7222	Intermediate Similarity	NPD4745	Approved
0.7222	Intermediate Similarity	NPD3614	Approved
0.7222	Intermediate Similarity	NPD3090	Approved
0.7222	Intermediate Similarity	NPD3087	Approved
0.7222	Intermediate Similarity	NPD2566	Approved
0.7222	Intermediate Similarity	NPD3615	Approved
0.7222	Intermediate Similarity	NPD2574	Discontinued
0.7222	Intermediate Similarity	NPD2571	Approved
0.7222	Intermediate Similarity	NPD3089	Approved
0.7222	Intermediate Similarity	NPD2572	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD3088	Approved
0.7222	Intermediate Similarity	NPD3616	Approved
0.7222	Intermediate Similarity	NPD4746	Phase 3
0.7222	Intermediate Similarity	NPD2573	Approved
0.7203	Intermediate Similarity	NPD7008	Discontinued
0.7203	Intermediate Similarity	NPD6039	Approved
0.717	Intermediate Similarity	NPD8005	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD8323	Discontinued
0.7143	Intermediate Similarity	NPD2607	Approved
0.7134	Intermediate Similarity	NPD7577	Discontinued
0.7124	Intermediate Similarity	NPD8389	Clinical (unspecified phase)
0.7123	Intermediate Similarity	NPD4686	Approved
0.7123	Intermediate Similarity	NPD4685	Phase 3
0.7123	Intermediate Similarity	NPD4684	Phase 3
0.7109	Intermediate Similarity	NPD3680	Approved
0.7109	Intermediate Similarity	NPD3682	Approved
0.7099	Intermediate Similarity	NPD4720	Approved
0.7099	Intermediate Similarity	NPD4718	Approved
0.7099	Intermediate Similarity	NPD4717	Approved
0.709	Intermediate Similarity	NPD2652	Approved
0.709	Intermediate Similarity	NPD2650	Approved
0.7083	Intermediate Similarity	NPD4497	Clinical (unspecified phase)
0.7077	Intermediate Similarity	NPD3524	Approved
0.7077	Intermediate Similarity	NPD3526	Approved
0.7059	Intermediate Similarity	NPD8165	Discontinued
0.7055	Intermediate Similarity	NPD4453	Approved
0.7055	Intermediate Similarity	NPD4445	Approved
0.7055	Intermediate Similarity	NPD4452	Approved
0.7055	Intermediate Similarity	NPD8051	Clinical (unspecified phase)
0.7047	Intermediate Similarity	NPD6897	Clinical (unspecified phase)
0.7047	Intermediate Similarity	NPD4172	Approved
0.7047	Intermediate Similarity	NPD7939	Discontinued
0.7047	Intermediate Similarity	NPD4173	Approved
0.7042	Intermediate Similarity	NPD4104	Clinical (unspecified phase)
0.7042	Intermediate Similarity	NPD4103	Phase 2
0.7037	Intermediate Similarity	NPD4766	Approved
0.7031	Intermediate Similarity	NPD6027	Approved
0.7031	Intermediate Similarity	NPD6024	Approved
0.7029	Intermediate Similarity	NPD5981	Approved
0.7021	Intermediate Similarity	NPD4659	Approved
0.7021	Intermediate Similarity	NPD6025	Phase 1
0.7012	Intermediate Similarity	NPD7997	Clinical (unspecified phase)
0.7007	Intermediate Similarity	NPD7522	Discontinued
0.7006	Intermediate Similarity	NPD7463	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD6884	Clinical (unspecified phase)
0.6992	Remote Similarity	NPD5927	Discontinued
0.6985	Remote Similarity	NPD4198	Discontinued
0.6978	Remote Similarity	NPD5723	Approved
0.6972	Remote Similarity	NPD5578	Approved
0.6972	Remote Similarity	NPD5577	Clinical (unspecified phase)
0.6972	Remote Similarity	NPD7258	Clinical (unspecified phase)
0.6966	Remote Similarity	NPD5454	Clinical (unspecified phase)
0.6966	Remote Similarity	NPD5155	Approved
0.6966	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6966	Remote Similarity	NPD5156	Approved
0.6963	Remote Similarity	NPD1373	Approved
0.6963	Remote Similarity	NPD1374	Approved
0.6963	Remote Similarity	NPD1371	Approved
0.6963	Remote Similarity	NPD1370	Approved
0.6963	Remote Similarity	NPD3598	Phase 3
0.6957	Remote Similarity	NPD2227	Clinical (unspecified phase)
0.6939	Remote Similarity	NPD5182	Approved
0.6939	Remote Similarity	NPD5185	Approved
0.6939	Remote Similarity	NPD5184	Approved
0.6935	Remote Similarity	NPD1088	Approved
0.6928	Remote Similarity	NPD7740	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD7011	Discontinued
0.6917	Remote Similarity	NPD4233	Approved
0.6917	Remote Similarity	NPD4234	Approved
0.6913	Remote Similarity	NPD7718	Clinical (unspecified phase)
0.6913	Remote Similarity	NPD8147	Approved
0.6913	Remote Similarity	NPD8148	Approved
0.6913	Remote Similarity	NPD2569	Approved
0.6913	Remote Similarity	NPD2567	Approved
0.6906	Remote Similarity	NPD1710	Approved
0.6899	Remote Similarity	NPD855	Approved
0.6899	Remote Similarity	NPD854	Approved
0.6897	Remote Similarity	NPD2605	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