NPASS Compound

Structure

CID314987 OpenBabel06191716132D 61 66 0 0 1 0 0 0 0 0999 V2000 4.2257 -1.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0337 -1.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8989 1.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4669 2.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7868 -2.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5659 0.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 -1.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5253 -2.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3866 -1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7452 -4.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7868 -3.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5155 1.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5121 1.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8457 2.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8093 -3.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9580 -1.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8913 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 -1.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7082 0.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8004 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9670 -0.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4088 -1.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1874 0.8157 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1735 1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4934 -2.6858 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8538 -0.3558 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1727 -1.5185 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8196 -2.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4615 -2.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4815 -3.4622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4705 -1.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1511 -1.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4658 -2.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 -1.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7722 -0.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4127 0.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1761 0.0395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8449 -1.1362 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8270 -1.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1582 -0.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1656 -2.3034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1390 -2.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7851 -2.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1701 1.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4539 -3.8516 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5162 -0.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4665 0.8295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 -1.3343 0.0000 N 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 2.1500 -0.5672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1655 -2.5655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4648 -0.3622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5486 -1.5509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5365 -1.1095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8677 0.0662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -2.4601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8717 0.8112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1470 -3.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1005 -5.0176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8323 -2.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1116 -3.4719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 4 24 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 11 58 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 23 1 0 0 0 0 14 24 2 0 0 0 0 15 20 2 0 0 0 0 15 30 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 17 46 1 0 0 0 0 18 50 1 0 0 0 0 19 50 1 0 0 0 0 20 59 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 23 3 1 1 0 0 0 23 37 1 0 0 0 0 24 44 1 0 0 0 0 25 5 1 6 0 0 0 25 30 1 0 0 0 0 25 41 1 0 0 0 0 26 6 1 6 0 0 0 26 37 1 0 0 0 0 26 38 1 0 0 0 0 27 7 1 1 0 0 0 27 38 1 0 0 0 0 27 41 1 0 0 0 0 28 39 2 0 0 0 0 28 42 1 0 0 0 0 29 51 2 0 0 0 0 29 60 1 0 0 0 0 30 58 1 6 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 39 1 0 0 0 0 32 40 1 0 0 0 0 33 42 2 0 0 0 0 33 43 1 0 0 0 0 34 35 1 0 0 0 0 34 48 2 0 0 0 0 35 36 2 0 0 0 0 35 49 1 0 0 0 0 36 40 1 0 0 0 0 36 47 1 0 0 0 0 37 52 1 6 0 0 0 38 53 1 6 0 0 0 39 54 1 0 0 0 0 40 55 2 0 0 0 0 41 60 1 1 0 0 0 42 61 1 0 0 0 0 43 45 1 0 0 0 0 43 56 2 0 0 0 0 44 47 2 3 0 0 0 44 57 1 0 0 0 0 45 10 1 6 0 0 0 45 59 1 0 0 0 0 45 61 1 0 0 0 0 46 48 1 0 0 0 0 46 49 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

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

Natural Product: NPC314987

*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
AC50	3
ED50	2
IC50	7
MIC	44
Others	438
Potency	54

Activity Type	# Activity
Cell Line	5
Individual Protein	14
LIPID	8
NON-MOLECULAR	6
Organism	390
Others	92
PHENOTYPE	26
Tissue	7

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Log 1/Km	=	-1.037	n.a.	PMID[474106]
NPT189	Cell Line	Vero	Chlorocebus aethiops	IC50	>	46600.0	nM	PMID[474110]
NPT1970	Cell Line	THP-1	Homo sapiens	Cmax	=	1.38	ug	PMID[474117]
NPT1970	Cell Line	THP-1	Homo sapiens	Cmax	=	2.03	ug	PMID[474117]
NPT1970	Cell Line	THP-1	Homo sapiens	Kel	=	0.005	/hr	PMID[474117]
NPT1970	Cell Line	THP-1	Homo sapiens	Kel	=	0.06	/hr	PMID[474117]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	16788.9	nM	PMID[474127]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	33498.3	nM	PMID[474127]
NPT612	Individual Protein	Canalicular multispecific organic anion transporter 1	Homo sapiens	IC50	=	49800.0	nM	PMID[474135]
NPT1249	Individual Protein	Canalicular multispecific organic anion transporter 2	Homo sapiens	IC50	>	133000.0	nM	PMID[474135]
NPT1028	Individual Protein	Multidrug resistance-associated protein 4	Homo sapiens	IC50	=	15900.0	nM	PMID[474135]
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency	n.a.	12033.9	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency	n.a.	8442.1	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	67057.9	nM	PubChem BioAssay data set
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency	n.a.	10725.2	nM	PubChem BioAssay data set
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency	n.a.	8519.3	nM	PubChem BioAssay data set
NPT27	Others	Unspecified		Vd	=	266.0	L.kg-1	PMID[474105]
NPT27	Others	Unspecified		CL	=	80.0	mL.min-1.kg-1	PMID[474105]
NPT27	Others	Unspecified		T1/2	=	45.0	hr	PMID[474105]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	>	5.0	ug.mL-1	PMID[474107]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	0.02	ug.mL-1	PMID[474107]
NPT1513	Organism	Mycobacterium avium	Mycobacterium avium	Activity	=	20.0	%	PMID[474107]
NPT1828	Organism	Mycobacterium kansasii	Mycobacterium kansasii	Activity	=	100.0	%	PMID[474107]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	500.0	nM	PMID[474108]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	<=	500.0	nM	PMID[474108]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.031	ug.mL-1	PMID[474109]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	15.6	ug.mL-1	PMID[474109]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	62.5	ug.mL-1	PMID[474109]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	ED50	=	0.6	mg.kg-1	PMID[474109]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	ED50	<	0.1	mg.kg-1	PMID[474109]
NPT1513	Organism	Mycobacterium avium	Mycobacterium avium	Inhibition	>	99.0	%	PMID[474110]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	<	0.013	ug.mL-1	PMID[474110]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	>	10.0	ug.mL-1	PMID[474110]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	80.0	nM	PMID[474110]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MBC	=	0.05	uM	PMID[474110]
NPT2	Others	Unspecified		Selectivity ratio	>	582.0	n.a.	PMID[474110]
NPT605	Organism	Homo sapiens	Homo sapiens	CL	=	2.4	mL.min-1.kg-1	PMID[474111]
NPT605	Organism	Homo sapiens	Homo sapiens	CL_renal	=	0.4	mL.min-1.kg-1	PMID[474111]
NPT605	Organism	Homo sapiens	Homo sapiens	AUC	=	6110.0	ng.hr.mL-1	PMID[474112]
NPT605	Organism	Homo sapiens	Homo sapiens	AUC	=	5810.0	ng.hr.mL-1	PMID[474112]
NPT605	Organism	Homo sapiens	Homo sapiens	Cmax	=	0.313	ug.mL-1	PMID[474112]
NPT605	Organism	Homo sapiens	Homo sapiens	Cp	=	0.127	ug ml-1	PMID[474112]
NPT605	Organism	Homo sapiens	Homo sapiens	Cmax	=	0.268	ug.mL-1	PMID[474112]
NPT605	Organism	Homo sapiens	Homo sapiens	Cp	=	0.121	ug ml-1	PMID[474112]
NPT605	Organism	Homo sapiens	Homo sapiens	AUC	=	47100.0	ng.hr.mL-1	PMID[474112]
NPT605	Organism	Homo sapiens	Homo sapiens	Cmax	=	7.29	ug.mL-1	PMID[474112]
NPT605	Organism	Homo sapiens	Homo sapiens	Ctau	=	2.32	ug ml-1	PMID[474112]
NPT605	Organism	Homo sapiens	Homo sapiens	AUC	=	411.0	ng.hr.mL-1	PMID[474112]
NPT605	Organism	Homo sapiens	Homo sapiens	Cmax	=	0.024	ug.mL-1	PMID[474112]
NPT605	Organism	Homo sapiens	Homo sapiens	Cp	=	0.009	ug ml-1	PMID[474112]
NPT605	Organism	Homo sapiens	Homo sapiens	AUC	=	7740.0	ng.hr.mL-1	PMID[474112]
NPT605	Organism	Homo sapiens	Homo sapiens	AUC	=	4600.0	ng.hr.mL-1	PMID[474112]
NPT605	Organism	Homo sapiens	Homo sapiens	Cmax	=	0.139	ug.mL-1	PMID[474112]
NPT605	Organism	Homo sapiens	Homo sapiens	Cp	=	0.096	ug ml-1	PMID[474112]
NPT605	Organism	Homo sapiens	Homo sapiens	AUC	=	12700.0	ng.hr.mL-1	PMID[474112]
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	35.0	%	PMID[474112]
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	55.0	%	PMID[474112]
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	45.0	%	PMID[474112]
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	59.0	%	PMID[474112]
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	50.0	%	PMID[474112]
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	0.0	%	PMID[474112]
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	4.0	%	PMID[474112]
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	6.0	%	PMID[474112]
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	12.0	%	PMID[474112]
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	2.0	%	PMID[474112]
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	7.0	%	PMID[474112]
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	9.0	%	PMID[474112]
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	3.0	%	PMID[474112]
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	5.0	%	PMID[474112]
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	1.0	%	PMID[474112]
NPT790	Organism	Mycobacterium tuberculosis H37Rv	Mycobacterium tuberculosis H37Rv	MIC	=	0.05	ug.mL-1	PMID[474113]
NPT605	Organism	Homo sapiens	Homo sapiens	CL	=	2.0	mL.min-1.kg-1	PMID[474114]
NPT605	Organism	Homo sapiens	Homo sapiens	CL	=	2.4	mL.min-1.kg-1	PMID[474114]
NPT605	Organism	Homo sapiens	Homo sapiens	Vdss	=	9.3	L.kg-1	PMID[474114]
NPT605	Organism	Homo sapiens	Homo sapiens	F_fraction	=	0.2	n.a.	PMID[474114]
NPT614	Tissue	Plasma	Rattus norvegicus	Fu	=	0.29	n.a.	PMID[474114]
NPT605	Organism	Homo sapiens	Homo sapiens	CL_renal	=	0.4	mL.min-1.kg-1	PMID[474114]
NPT605	Organism	Homo sapiens	Homo sapiens	Fg	=	0.41	n.a.	PMID[474114]
NPT605	Organism	Homo sapiens	Homo sapiens	Fa	=	0.53	n.a.	PMID[474114]
NPT605	Organism	Homo sapiens	Homo sapiens	Fh	=	0.91	n.a.	PMID[474114]
NPT1827	Organism	Mycobacterium bovis	Mycobacterium bovis	MIC	=	0.063	ug.mL-1	PMID[474115]
NPT1827	Organism	Mycobacterium bovis	Mycobacterium bovis	MIC	=	0.016	ug.mL-1	PMID[474115]
NPT27	Others	Unspecified		T1/2	=	37.0	hr	PMID[474116]
NPT27	Others	Unspecified		MRT	=	65.0	hr	PMID[474116]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Fu	=	0.29	n.a.	PMID[474116]
NPT27	Others	Unspecified		CL	=	2.4	mL.min-1.kg-1	PMID[474116]
NPT27	Others	Unspecified		Vdss	=	9.3	L.kg-1	PMID[474116]
NPT27	Others	Unspecified		Cmax	=	1.65	ug	PMID[474117]
NPT27	Others	Unspecified		Cmax	=	0.32	ug	PMID[474117]
NPT624	Tissue	Plasma	Mus musculus	Cmax	=	3.47	ug.mL-1	PMID[474117]
NPT624	Tissue	Plasma	Mus musculus	Cmax	=	1.59	ug.mL-1	PMID[474117]
NPT3664	Tissue	Serum	Mus musculus	AUC	=	90820.0	ng.hr.mL-1	PMID[474117]
NPT3664	Tissue	Serum	Mus musculus	AUC	=	109350.0	ng.hr.mL-1	PMID[474117]
NPT3664	Tissue	Serum	Mus musculus	T1/2	=	20.18	hr	PMID[474117]
NPT3664	Tissue	Serum	Mus musculus	T1/2	=	119.49	hr	PMID[474117]
NPT32	Organism	Mus musculus	Mus musculus	Vz	=	29.52	ml	PMID[474117]
NPT32	Organism	Mus musculus	Mus musculus	Vz	=	2308.84	ml	PMID[474117]
NPT32	Organism	Mus musculus	Mus musculus	CL	=	1.02	ml/hr	PMID[474117]
NPT32	Organism	Mus musculus	Mus musculus	CL	=	11.68	ml/hr	PMID[474117]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	Composite Activity - Marginal	=	0.0	n.a.	PMID[474121]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	Composite Activity - Active	=	4.0	n.a.	PMID[474121]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	Alkaline Phosphatase Increase - Number of Reports	>=	4.0	n.a.	PMID[474121]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	Alkaline Phosphatase Increase - Index Value	=	15.9	n.a.	PMID[474121]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	SGOT Increase - Number of Reports	>=	4.0	n.a.	PMID[474121]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	SGOT Increase - Index Value	=	31.8	n.a.	PMID[474121]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	SGPT Increase - Number of Reports	>=	4.0	n.a.	PMID[474121]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	SGPT Increase - Index Value	=	31.8	n.a.	PMID[474121]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	LDH Increase - Number of Reports	<	4.0	n.a.	PMID[474121]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	LDH Increase - Index Value	=	5.3	n.a.	PMID[474121]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	GGT Increase - Number of Reports	>=	4.0	n.a.	PMID[474121]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	GGT Increase - Index Value	=	18.5	n.a.	PMID[474121]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_bilirubinemia	=	0.0	n.a.	PMID[474124]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_cholecystitis	=	0.0	n.a.	PMID[474124]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_cholelithiasis	=	0.0	n.a.	PMID[474124]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_cirrhosis	=	0.0	n.a.	PMID[474124]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_elevated liver function tests	=	0.0	n.a.	PMID[474124]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_hepatic failure	=	0.0	n.a.	PMID[474124]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_hepatic necrosis	=	0.0	n.a.	PMID[474124]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_hepatitis	=	1.0	n.a.	PMID[474124]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_hepatomegaly	=	0.0	n.a.	PMID[474124]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_jaundice	=	0.0	n.a.	PMID[474124]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_liver disease	=	0.0	n.a.	PMID[474124]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_liver fatty	=	0.0	n.a.	PMID[474124]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_liver function tests abnormal	=	0.0	n.a.	PMID[474124]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_Combined Scores	=	1.0	n.a.	PMID[474124]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	0.12	ug.mL-1	PMID[474125]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	0.25	ug.mL-1	PMID[474125]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	1.0	ug.mL-1	PMID[474125]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	<	0.06	ug.mL-1	PMID[474125]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	0.06	ug.mL-1	PMID[474125]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	>	2.0	ug.mL-1	PMID[474125]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	2.0	ug.mL-1	PMID[474125]
NPT790	Organism	Mycobacterium tuberculosis H37Rv	Mycobacterium tuberculosis H37Rv	MIC	=	0.06	ug.mL-1	PMID[474125]
NPT35	Others	n.a.		LogD	=	3.6	n.a.	PMID[474126]
NPT21750	LIPID	Lipid bilayer	n.a.	Tm	=	24.2	degrees C	PMID[474126]
NPT21750	LIPID	Lipid bilayer	n.a.	Tm	=	24.4	degrees C	PMID[474126]
NPT21750	LIPID	Lipid bilayer	n.a.	Tm	=	24.5	degrees C	PMID[474126]
NPT21750	LIPID	Lipid bilayer	n.a.	Kq	=	26.0	/M/s	PMID[474126]
NPT21750	LIPID	Lipid bilayer	n.a.	Kq	=	19.0	/M/s	PMID[474126]
NPT21750	LIPID	Lipid bilayer	n.a.	Kq	=	29.0	/M/s	PMID[474126]
NPT21750	LIPID	Lipid bilayer	n.a.	Kq	=	27.0	/M/s	PMID[474126]
NPT35	Others	n.a.		KSV	=	121.0	/M	PMID[474126]
NPT35	Others	n.a.		KSV	=	132.0	/M	PMID[474126]
NPT35	Others	n.a.		KSV	=	76.0	/M	PMID[474126]
NPT35	Others	n.a.		KSV	=	156.0	/M	PMID[474126]
NPT35	Others	n.a.		KSV	=	181.0	/M	PMID[474126]
NPT35	Others	n.a.		KSV	=	167.0	/M	PMID[474126]
NPT35	Others	n.a.		KSV	=	165.0	/M	PMID[474126]
NPT35	Others	n.a.		KSV	=	216.0	/M	PMID[474126]
NPT35	Others	n.a.		LogD	=	3.0	n.a.	PMID[474126]
NPT605	Organism	Homo sapiens	Homo sapiens	F	=	53.0	%	PMID[474128]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (moderate)	=	6.0	n.a.	PMID[474129]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (moderate)	=	7.1	%	PMID[474129]
NPT2	Others	Unspecified		Hepatotoxicity (acute)	=	2.0	n.a.	PMID[474129]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (acute)	=	0.0	%	PMID[474129]
NPT2	Others	Unspecified		Hepatotoxicity (cytolytic)	=	1.0	n.a.	PMID[474129]
NPT2	Others	Unspecified		Hepatotoxicity (choleostasis)	=	0.0	n.a.	PMID[474129]
NPT2	Others	Unspecified		Hepatotoxicity (severe hepatitis)	=	1.0	n.a.	PMID[474129]
NPT2	Others	Unspecified		Hepatotoxicity (chronic liver disease)	=	0.0	n.a.	PMID[474129]
NPT2	Others	Unspecified		Hepatotoxicity (cirrhosis)	=	0.0	n.a.	PMID[474129]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (granulomatous hepatitis)	=	0.0	n.a.	PMID[474129]
NPT2	Others	Unspecified		Hepatotoxicity (association with vascular disease)	=	0.0	n.a.	PMID[474129]
NPT2	Others	Unspecified		Hepatotoxicity (steatosis)	=	0.0	n.a.	PMID[474129]
NPT2	Others	Unspecified		Hepatotoxicity (malignant tumour)	=	0.0	n.a.	PMID[474129]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (benign tumour)	=	0.0	n.a.	PMID[474129]
NPT2	Others	Unspecified		Potency	n.a.	35481.3	nM	PMID[474127]
NPT2	Others	Unspecified		Potency	n.a.	12589.3	nM	PMID[474127]
NPT790	Organism	Mycobacterium tuberculosis H37Rv	Mycobacterium tuberculosis H37Rv	MIC	=	0.015	ug.mL-1	PMID[474130]
NPT1513	Organism	Mycobacterium avium	Mycobacterium avium	MIC	=	0.06	ug.mL-1	PMID[474130]
NPT2	Others	Unspecified		AC50	n.a.	15850.0	nM	PMID[474127]
NPT2	Others	Unspecified		Ac50	n.a.	15.85	uM	PMID[474127]
NPT2	Others	Unspecified		AC50	n.a.	1995.3	nM	PMID[474127]
NPT2	Others	Unspecified		Ac50	n.a.	14.13	uM	PMID[474127]
NPT2	Others	Unspecified		Ac50	n.a.	1.995	uM	PMID[474127]
NPT2	Others	Unspecified		AC50	n.a.	14125.4	nM	PMID[474127]
NPT27	Others	Unspecified		F	=	20.0	%	PMID[474131]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	49.17	U.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	43300.0	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	378.5	U.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	82.17	U.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	150.0	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	34330000.0	nM	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	99.17	mEq.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	711.7	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	258.67	U.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	1.8	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1426.7	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	154.33	U.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	9.0	U.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	116.7	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	7.13	mEq.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	142.22	mEq.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	1.8	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	57700.0	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	15.5	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BASO	=	0.0	cells.uL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	0.0	cells.uL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	12269.67	cells.uL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	160.33	cells.uL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	970.0	cells.uL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BASOLE	=	0.0	%	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOSLE	=	0.0	%	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5760000.0	cells.uL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	36.57	%	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	142200.0	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	13400.0	cells.uL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	91.67	%	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	24.67	pg	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	388500.0	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	63.52	fL	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	1.17	%	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	7.17	%	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBCNUC	=	0.33	/100WBC	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1250830.0	cells.uL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	54.17	U.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	42200.0	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	373.17	U.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	81.83	U.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	166.7	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	30330000.0	nM	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	99.0	mEq.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	710.0	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	273.5	U.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	2.2	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1418.3	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	153.67	U.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	10.33	U.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	113.8	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	7.08	mEq.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	142.75	mEq.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	61000.0	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	16.7	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	23.33	cells.uL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	14943.67	cells.uL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	32.0	cells.uL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	1084.33	cells.uL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOSLE	=	0.17	%	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5710000.0	cells.uL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	35.28	%	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	142700.0	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	16080.0	cells.uL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	93.0	%	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	25.02	pg	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	404300.0	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	61.82	fL	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	0.17	%	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	6.67	%	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1274000.0	cells.uL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	65.67	U.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	43700.0	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	375.0	U.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	96.33	U.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	130.0	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	25670000.0	nM	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	103.0	mEq.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	843.3	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	380.0	U.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	3.5	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1580.0	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	212.67	U.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	10.67	U.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	128.0	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	6.31	mEq.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	145.97	mEq.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	2.3	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	19.7	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	245.33	cells.uL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	18853.33	cells.uL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	248.0	cells.uL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	1720.0	cells.uL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOSLE	=	1.0	%	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5430000.0	cells.uL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	36.1	%	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	143300.0	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	21070.0	cells.uL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	89.33	%	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	26.5	pg	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	397000.0	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	66.67	fL	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	1.33	%	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	8.33	%	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBCNUC	=	0.67	/100WBC	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1207330.0	cells.uL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	54.33	U.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	42000.0	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	319.0	U.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	78.33	U.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	24670000.0	nM	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	102.33	mEq.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	813.3	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	352.0	U.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1546.7	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	179.0	U.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	9.33	U.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	128.3	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	6.38	mEq.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	144.7	mEq.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	60000.0	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	16.0	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	10855.0	cells.uL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	0.0	cells.uL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	1111.67	cells.uL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5530000.0	cells.uL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	35.0	%	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	139000.0	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	11970.0	cells.uL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	90.67	%	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	25.2	pg	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	397700.0	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	63.37	fL	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	0.0	%	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	9.33	%	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBCNUC	=	0.0	/100WBC	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1189000.0	cells.uL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	80.0	U.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	44300.0	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	350.33	U.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	113.67	U.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	140.0	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	31000000.0	nM	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	96.33	mEq.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	1486.7	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	217.0	U.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	2.1	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1600.0	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	259.0	U.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	11.0	U.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	123.7	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	5.97	mEq.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	145.43	mEq.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	4.7	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	63000.0	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	17.0	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	11965.67	cells.uL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	420.67	cells.uL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	2847.0	cells.uL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	6580000.0	cells.uL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	40.53	%	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	158700.0	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	15230.0	cells.uL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	77.33	%	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	24.13	pg	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	391700.0	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	61.6	fL	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	2.67	%	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	20.0	%	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1375670.0	cells.uL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	114.0	U.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	38500.0	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	310.5	U.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	198.5	U.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	190.0	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	24500000.0	nM	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	97.5	mEq.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	1040.0	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	397.5	U.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1205.0	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	645.0	U.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	12.5	U.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	110.0	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	5.77	mEq.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	142.7	mEq.L-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	6.0	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	56500.0	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	13.5	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	11388.0	cells.uL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	273.0	cells.uL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	2639.0	cells.uL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	6240000.0	cells.uL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	38.2	%	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	152500.0	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	14300.0	cells.uL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	79.0	%	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	24.5	pg	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	399000.0	ug.mL-1	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	61.45	fL	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	2.0	%	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	19.0	%	PMID[474132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1196500.0	cells.uL-1	PMID[474132]
NPT713	Individual Protein	Bile salt export pump	Homo sapiens	IC50	=	26700.0	nM	PMID[474133]
NPT713	Individual Protein	Bile salt export pump	Homo sapiens	IC50	=	26700.0	nM	PMID[474134]
NPT605	Organism	Homo sapiens	Homo sapiens	Cmax	=	684.9	nM	PMID[474134]
NPT713	Individual Protein	Bile salt export pump	Homo sapiens	IC50	=	26700.0	nM	PMID[474135]
NPT605	Organism	Homo sapiens	Homo sapiens	AUC	=	2.431	uM.hr	PMID[474135]
NPT605	Organism	Homo sapiens	Homo sapiens	Css	=	0.101	uM	PMID[474135]
NPT2	Others	Unspecified		Ratio	=	0.004	n.a.	PMID[474135]
NPT2	Others	Unspecified		Ratio	=	0.002	n.a.	PMID[474135]
NPT2	Others	Unspecified		Ratio	=	0.006	n.a.	PMID[474135]
NPT605	Organism	Homo sapiens	Homo sapiens	DILI_severity_class	=	5.0	n.a.	PMID[474136]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition index	=	0.5969	n.a.	PMID[474137]
NPT5485	Organism	Mycobacterium leprae	Mycobacterium leprae	Inhibition	=	96.0	%	PMID[474138]
NPT5485	Organism	Mycobacterium leprae	Mycobacterium leprae	Inhibition	=	84.0	%	PMID[474138]
NPT5485	Organism	Mycobacterium leprae	Mycobacterium leprae	Activity	=	192.0	pg	PMID[474138]
NPT5485	Organism	Mycobacterium leprae	Mycobacterium leprae	Activity	=	0.0	pg	PMID[474138]
NPT5485	Organism	Mycobacterium leprae	Mycobacterium leprae	Activity	=	0.65	pmol	PMID[474138]
NPT5485	Organism	Mycobacterium leprae	Mycobacterium leprae	Activity	=	0.0	pmol	PMID[474138]
NPT5485	Organism	Mycobacterium leprae	Mycobacterium leprae	Activity	=	127.0	pg	PMID[474138]
NPT5485	Organism	Mycobacterium leprae	Mycobacterium leprae	Activity	=	0.49	pmol	PMID[474138]
NPT5485	Organism	Mycobacterium leprae	Mycobacterium leprae	Activity	=	101.0	%	PMID[474138]
NPT5485	Organism	Mycobacterium leprae	Mycobacterium leprae	Activity	=	98.0	%	PMID[474138]
NPT5485	Organism	Mycobacterium leprae	Mycobacterium leprae	Activity	=	94.0	%	PMID[474138]
NPT5485	Organism	Mycobacterium leprae	Mycobacterium leprae	Activity	=	89.0	%	PMID[474138]
NPT5485	Organism	Mycobacterium leprae	Mycobacterium leprae	Activity	=	83.0	%	PMID[474138]
NPT5485	Organism	Mycobacterium leprae	Mycobacterium leprae	Activity	=	77.0	%	PMID[474138]
NPT5485	Organism	Mycobacterium leprae	Mycobacterium leprae	Activity	=	72.0	%	PMID[474138]
NPT5485	Organism	Mycobacterium leprae	Mycobacterium leprae	Activity	=	21.0	%	PMID[474138]
NPT5485	Organism	Mycobacterium leprae	Mycobacterium leprae	Activity	=	9.0	%	PMID[474138]
NPT5485	Organism	Mycobacterium leprae	Mycobacterium leprae	Activity	=	0.049	pg	PMID[474138]
NPT27	Others	Unspecified		Cp	=	0.38	ug ml-1	PMID[474138]
NPT27	Others	Unspecified		Cp	=	0.45	ug ml-1	PMID[474138]
NPT27	Others	Unspecified		Cp	=	0.51	ug ml-1	PMID[474138]
NPT27	Others	Unspecified		Cp	=	0.052	ug ml-1	PMID[474138]
NPT27	Others	Unspecified		Cp	=	0.09	ug ml-1	PMID[474138]
NPT27	Others	Unspecified		Cp	=	0.0	ug ml-1	PMID[474138]
NPT2	Others	Unspecified		Potency	n.a.	4252.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	24010.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	59765.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	8412.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	15012.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	19072.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	170	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	67057.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	53753.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	5976.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	29849.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	10725.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	75240.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	26603.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	53266	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	47473.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	60312.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	6740	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	9558.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	23710.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	29953.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	11883.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	16785.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	42310.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	26696.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	15149.8	nM	PubChem BioAssay data set

☑ 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 NPC314987 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	297
0.1-0.2	1380
0.2-0.3	4417
0.3-0.4	11247
0.4-0.5	8475
0.5-0.6	10557
0.6-0.7	6263
0.7-0.8	58
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.8213	Intermediate Similarity	NPC313453
0.7573	Intermediate Similarity	NPC317567
0.7434	Intermediate Similarity	NPC313582
0.7403	Intermediate Similarity	NPC5674
0.7371	Intermediate Similarity	NPC470847
0.7366	Intermediate Similarity	NPC54661
0.7366	Intermediate Similarity	NPC163924
0.7348	Intermediate Similarity	NPC252156
0.733	Intermediate Similarity	NPC80472
0.7321	Intermediate Similarity	NPC309692
0.7308	Intermediate Similarity	NPC221792
0.7308	Intermediate Similarity	NPC227033
0.7306	Intermediate Similarity	NPC476662
0.7295	Intermediate Similarity	NPC129578
0.726	Intermediate Similarity	NPC117713
0.726	Intermediate Similarity	NPC292213
0.726	Intermediate Similarity	NPC476661
0.7205	Intermediate Similarity	NPC284236
0.7205	Intermediate Similarity	NPC316368
0.7204	Intermediate Similarity	NPC162248
0.7193	Intermediate Similarity	NPC478048
0.7184	Intermediate Similarity	NPC314693
0.7183	Intermediate Similarity	NPC473607
0.7175	Intermediate Similarity	NPC314946
0.7169	Intermediate Similarity	NPC83019
0.7163	Intermediate Similarity	NPC469437
0.7162	Intermediate Similarity	NPC180210
0.7162	Intermediate Similarity	NPC314914
0.7162	Intermediate Similarity	NPC328856
0.7162	Intermediate Similarity	NPC478047
0.7162	Intermediate Similarity	NPC321226
0.7162	Intermediate Similarity	NPC478046
0.7156	Intermediate Similarity	NPC476311
0.7143	Intermediate Similarity	NPC170101
0.7136	Intermediate Similarity	NPC476199
0.7136	Intermediate Similarity	NPC476210
0.7136	Intermediate Similarity	NPC233978
0.7123	Intermediate Similarity	NPC204580
0.7103	Intermediate Similarity	NPC473729
0.7089	Intermediate Similarity	NPC227275
0.708	Intermediate Similarity	NPC46990
0.7075	Intermediate Similarity	NPC476152
0.7075	Intermediate Similarity	NPC476229
0.7072	Intermediate Similarity	NPC316164
0.7062	Intermediate Similarity	NPC477572
0.7062	Intermediate Similarity	NPC477571
0.7062	Intermediate Similarity	NPC477573
0.7053	Intermediate Similarity	NPC101207
0.7042	Intermediate Similarity	NPC474345
0.7033	Intermediate Similarity	NPC189689
0.7031	Intermediate Similarity	NPC315253
0.7028	Intermediate Similarity	NPC476159
0.7014	Intermediate Similarity	NPC40089
0.7014	Intermediate Similarity	NPC47634
0.7014	Intermediate Similarity	NPC158329
0.7014	Intermediate Similarity	NPC55422
0.7014	Intermediate Similarity	NPC315406
0.7014	Intermediate Similarity	NPC476146
0.7014	Intermediate Similarity	NPC75141
0.7009	Intermediate Similarity	NPC477816
0.7009	Intermediate Similarity	NPC98943
0.7005	Intermediate Similarity	NPC470358
0.6995	Remote Similarity	NPC476139
0.6991	Remote Similarity	NPC18306
0.6982	Remote Similarity	NPC470197
0.6982	Remote Similarity	NPC470193
0.6982	Remote Similarity	NPC470200
0.6982	Remote Similarity	NPC470194
0.6982	Remote Similarity	NPC316274
0.6982	Remote Similarity	NPC282474
0.6982	Remote Similarity	NPC470196
0.6982	Remote Similarity	NPC470198
0.6982	Remote Similarity	NPC470195
0.6981	Remote Similarity	NPC476196
0.6977	Remote Similarity	NPC5671
0.6967	Remote Similarity	NPC223413
0.6964	Remote Similarity	NPC286135
0.696	Remote Similarity	NPC257728
0.6959	Remote Similarity	NPC475148
0.6959	Remote Similarity	NPC475656
0.6958	Remote Similarity	NPC185031
0.6952	Remote Similarity	NPC473908
0.6952	Remote Similarity	NPC314653
0.6952	Remote Similarity	NPC316262
0.6948	Remote Similarity	NPC169018
0.6946	Remote Similarity	NPC211215
0.6942	Remote Similarity	NPC164244
0.6942	Remote Similarity	NPC477674
0.6934	Remote Similarity	NPC476216
0.6934	Remote Similarity	NPC41598
0.6934	Remote Similarity	NPC191653
0.693	Remote Similarity	NPC324220
0.693	Remote Similarity	NPC312630
0.6927	Remote Similarity	NPC472799
0.6916	Remote Similarity	NPC314596
0.6916	Remote Similarity	NPC257266
0.6903	Remote Similarity	NPC314941
0.6901	Remote Similarity	NPC315306
0.6901	Remote Similarity	NPC298778
0.6901	Remote Similarity	NPC313717
0.6893	Remote Similarity	NPC477671
0.6893	Remote Similarity	NPC477687
0.6892	Remote Similarity	NPC314459
0.6892	Remote Similarity	NPC470199
0.6884	Remote Similarity	NPC475398
0.6881	Remote Similarity	NPC8817
0.6881	Remote Similarity	NPC470332
0.6881	Remote Similarity	NPC293227
0.6881	Remote Similarity	NPC473717
0.6881	Remote Similarity	NPC473631
0.6881	Remote Similarity	NPC475662
0.6878	Remote Similarity	NPC264938
0.6866	Remote Similarity	NPC244903
0.6864	Remote Similarity	NPC470846
0.6861	Remote Similarity	NPC314020
0.6856	Remote Similarity	NPC293347
0.6856	Remote Similarity	NPC153365
0.6854	Remote Similarity	NPC473202
0.6854	Remote Similarity	NPC102810
0.6849	Remote Similarity	NPC106700
0.6849	Remote Similarity	NPC166979
0.6847	Remote Similarity	NPC48474
0.6847	Remote Similarity	NPC33256
0.6845	Remote Similarity	NPC471695
0.6845	Remote Similarity	NPC477669
0.6842	Remote Similarity	NPC286422
0.6842	Remote Similarity	NPC243701
0.6842	Remote Similarity	NPC79130
0.6842	Remote Similarity	NPC313368
0.684	Remote Similarity	NPC178851
0.684	Remote Similarity	NPC476255
0.6837	Remote Similarity	NPC131862
0.6837	Remote Similarity	NPC229051
0.6837	Remote Similarity	NPC475080
0.6835	Remote Similarity	NPC477860
0.6835	Remote Similarity	NPC475161
0.6832	Remote Similarity	NPC470357
0.6825	Remote Similarity	NPC131578
0.6822	Remote Similarity	NPC477670
0.6818	Remote Similarity	NPC221140
0.6818	Remote Similarity	NPC475352
0.6818	Remote Similarity	NPC475220
0.6818	Remote Similarity	NPC473686
0.6818	Remote Similarity	NPC229817
0.6814	Remote Similarity	NPC2173
0.6814	Remote Similarity	NPC119818
0.6814	Remote Similarity	NPC202771
0.6814	Remote Similarity	NPC328700
0.6812	Remote Similarity	NPC315889
0.681	Remote Similarity	NPC117985
0.6808	Remote Similarity	NPC198075
0.6808	Remote Similarity	NPC472894
0.6807	Remote Similarity	NPC475624
0.6806	Remote Similarity	NPC68381
0.6806	Remote Similarity	NPC63105
0.6804	Remote Similarity	NPC329790
0.6802	Remote Similarity	NPC314672
0.6802	Remote Similarity	NPC469815
0.6802	Remote Similarity	NPC469816
0.68	Remote Similarity	NPC261012
0.68	Remote Similarity	NPC314738
0.68	Remote Similarity	NPC109403
0.68	Remote Similarity	NPC108487
0.6798	Remote Similarity	NPC246303
0.6798	Remote Similarity	NPC137296
0.6796	Remote Similarity	NPC471349
0.6796	Remote Similarity	NPC471347
0.6794	Remote Similarity	NPC474373
0.6792	Remote Similarity	NPC12890
0.6792	Remote Similarity	NPC7752
0.6791	Remote Similarity	NPC313708
0.6791	Remote Similarity	NPC118128
0.6787	Remote Similarity	NPC282636
0.6787	Remote Similarity	NPC174486
0.6787	Remote Similarity	NPC294863
0.6782	Remote Similarity	NPC75694
0.678	Remote Similarity	NPC150928
0.6779	Remote Similarity	NPC477675
0.6779	Remote Similarity	NPC211482
0.6779	Remote Similarity	NPC476652
0.6777	Remote Similarity	NPC475106
0.6776	Remote Similarity	NPC473095
0.6776	Remote Similarity	NPC259905
0.6776	Remote Similarity	NPC63514
0.6776	Remote Similarity	NPC473096
0.6774	Remote Similarity	NPC475233
0.6773	Remote Similarity	NPC283207
0.6771	Remote Similarity	NPC470646
0.6771	Remote Similarity	NPC478034
0.6771	Remote Similarity	NPC125924
0.6769	Remote Similarity	NPC157958
0.6765	Remote Similarity	NPC475442
0.6765	Remote Similarity	NPC475349
0.6765	Remote Similarity	NPC475565
0.6765	Remote Similarity	NPC475292
0.6763	Remote Similarity	NPC193200
0.6762	Remote Similarity	NPC306978
0.6761	Remote Similarity	NPC62444
0.6759	Remote Similarity	NPC327005
0.6759	Remote Similarity	NPC98776

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 NPC314987 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	177
0.1-0.2	577
0.2-0.3	1161
0.3-0.4	2447
0.4-0.5	2923
0.5-0.6	1538
0.6-0.7	308
0.7-0.8	16
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD8469	Approved
0.8479	Intermediate Similarity	NPD8491	Approved
0.8465	Intermediate Similarity	NPD8366	Approved
0.775	Intermediate Similarity	NPD8461	Discontinued
0.7593	Intermediate Similarity	NPD8492	Approved
0.7573	Intermediate Similarity	NPD8367	Approved
0.7308	Intermediate Similarity	NPD8067	Phase 3
0.7268	Intermediate Similarity	NPD5710	Approved
0.7268	Intermediate Similarity	NPD5711	Approved
0.722	Intermediate Similarity	NPD7584	Approved
0.7204	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD8058	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD8059	Phase 3
0.7168	Intermediate Similarity	NPD7801	Approved
0.7112	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7104	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.708	Intermediate Similarity	NPD8151	Discontinued
0.7074	Intermediate Similarity	NPD7930	Approved
0.7051	Intermediate Similarity	NPD5619	Clinical (unspecified phase)
0.6974	Remote Similarity	NPD7874	Approved
0.6974	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD6823	Phase 2
0.696	Remote Similarity	NPD7585	Approved
0.696	Remote Similarity	NPD7701	Phase 2
0.6943	Remote Similarity	NPD7783	Phase 2
0.6943	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6916	Remote Similarity	NPD7583	Approved
0.6903	Remote Similarity	NPD8320	Phase 1
0.6903	Remote Similarity	NPD8319	Approved
0.6894	Remote Similarity	NPD7907	Approved
0.6892	Remote Similarity	NPD7282	Approved
0.6889	Remote Similarity	NPD8162	Phase 2
0.6889	Remote Similarity	NPD8163	Clinical (unspecified phase)
0.6878	Remote Similarity	NPD4363	Phase 3
0.6878	Remote Similarity	NPD4360	Phase 2
0.6858	Remote Similarity	NPD7435	Discontinued
0.6858	Remote Similarity	NPD7698	Approved
0.6858	Remote Similarity	NPD7697	Approved
0.6858	Remote Similarity	NPD7696	Phase 3
0.6847	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.6847	Remote Similarity	NPD4361	Phase 2
0.6835	Remote Similarity	NPD8150	Discontinued
0.6828	Remote Similarity	NPD7871	Phase 2
0.6828	Remote Similarity	NPD7870	Phase 2
0.6814	Remote Similarity	NPD5006	Approved
0.6814	Remote Similarity	NPD5005	Approved
0.68	Remote Similarity	NPD6780	Approved
0.68	Remote Similarity	NPD6781	Approved
0.68	Remote Similarity	NPD6782	Approved
0.68	Remote Similarity	NPD6776	Approved
0.68	Remote Similarity	NPD6778	Approved
0.68	Remote Similarity	NPD6779	Approved
0.68	Remote Similarity	NPD6777	Approved
0.6798	Remote Similarity	NPD7999	Approved
0.6782	Remote Similarity	NPD2532	Approved
0.6782	Remote Similarity	NPD2534	Approved
0.6782	Remote Similarity	NPD2533	Approved
0.6767	Remote Similarity	NPD7827	Phase 1
0.6763	Remote Similarity	NPD7819	Suspended
0.6756	Remote Similarity	NPD6874	Approved
0.674	Remote Similarity	NPD3057	Approved
0.674	Remote Similarity	NPD6863	Phase 2
0.6737	Remote Similarity	NPD4665	Approved
0.6737	Remote Similarity	NPD4111	Phase 1
0.6729	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.6726	Remote Similarity	NPD4107	Approved
0.6711	Remote Similarity	NPD7700	Phase 2
0.6711	Remote Similarity	NPD4420	Approved
0.6711	Remote Similarity	NPD7699	Phase 2
0.6698	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6697	Remote Similarity	NPD5035	Approved
0.6696	Remote Similarity	NPD6973	Clinical (unspecified phase)
0.6681	Remote Similarity	NPD8285	Discontinued
0.6667	Remote Similarity	NPD3533	Approved
0.6667	Remote Similarity	NPD7048	Phase 3
0.6667	Remote Similarity	NPD7075	Discontinued
0.6667	Remote Similarity	NPD2972	Approved
0.6653	Remote Similarity	NPD8404	Phase 2
0.6652	Remote Similarity	NPD6535	Approved
0.6652	Remote Similarity	NPD6534	Approved
0.6651	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6637	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6631	Remote Similarity	NPD8357	Approved
0.6623	Remote Similarity	NPD2494	Approved
0.6623	Remote Similarity	NPD2493	Approved
0.6623	Remote Similarity	NPD4482	Phase 3
0.6622	Remote Similarity	NPD6836	Approved
0.6612	Remote Similarity	NPD6625	Approved
0.6609	Remote Similarity	NPD4583	Approved
0.6609	Remote Similarity	NPD4582	Approved
0.6608	Remote Similarity	NPD7811	Phase 3
0.6608	Remote Similarity	NPD7565	Approved
0.6608	Remote Similarity	NPD7810	Phase 3
0.6606	Remote Similarity	NPD6559	Discontinued
0.6606	Remote Similarity	NPD5038	Approved
0.6606	Remote Similarity	NPD5037	Approved
0.6594	Remote Similarity	NPD2491	Approved
0.6593	Remote Similarity	NPD2974	Approved
0.6593	Remote Similarity	NPD2973	Approved
0.6593	Remote Similarity	NPD2975	Approved
0.6592	Remote Similarity	NPD7283	Approved
0.6592	Remote Similarity	NPD2488	Approved
0.6592	Remote Similarity	NPD2490	Approved
0.6591	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6581	Remote Similarity	NPD5676	Approved
0.6579	Remote Similarity	NPD4580	Approved
0.6565	Remote Similarity	NPD4002	Approved
0.6565	Remote Similarity	NPD4004	Approved
0.6561	Remote Similarity	NPD5036	Approved
0.6557	Remote Similarity	NPD5709	Phase 3
0.655	Remote Similarity	NPD3452	Approved
0.655	Remote Similarity	NPD3450	Approved
0.6535	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6535	Remote Similarity	NPD8153	Approved
0.6535	Remote Similarity	NPD8152	Approved
0.6533	Remote Similarity	NPD6213	Phase 3
0.6533	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6533	Remote Similarity	NPD6212	Phase 3
0.6526	Remote Similarity	NPD4666	Phase 3
0.6524	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6522	Remote Similarity	NPD3448	Approved
0.6502	Remote Similarity	NPD6835	Approved
0.65	Remote Similarity	NPD5034	Approved
0.65	Remote Similarity	NPD4955	Approved
0.65	Remote Similarity	NPD5028	Approved
0.65	Remote Similarity	NPD36	Approved
0.65	Remote Similarity	NPD5032	Approved
0.65	Remote Similarity	NPD4954	Approved
0.65	Remote Similarity	NPD7808	Phase 3
0.65	Remote Similarity	NPD5026	Approved
0.6498	Remote Similarity	NPD7177	Discontinued
0.6495	Remote Similarity	NPD6959	Discontinued
0.6489	Remote Similarity	NPD5968	Phase 3
0.6481	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD2968	Approved
0.6471	Remote Similarity	NPD2971	Approved
0.6468	Remote Similarity	NPD42	Phase 2
0.6468	Remote Similarity	NPD6042	Phase 2
0.6466	Remote Similarity	NPD4040	Phase 1
0.6456	Remote Similarity	NPD4377	Discontinued
0.6455	Remote Similarity	NPD7039	Approved
0.6455	Remote Similarity	NPD7251	Discontinued
0.6455	Remote Similarity	NPD7038	Approved
0.6455	Remote Similarity	NPD5039	Approved
0.6455	Remote Similarity	NPD5030	Phase 2
0.6452	Remote Similarity	NPD7473	Discontinued
0.6438	Remote Similarity	NPD4956	Approved
0.6438	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD7411	Suspended
0.6425	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6417	Remote Similarity	NPD6198	Phase 1
0.6409	Remote Similarity	NPD6797	Phase 2
0.6406	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.64	Remote Similarity	NPD7235	Clinical (unspecified phase)
0.6398	Remote Similarity	NPD6801	Discontinued
0.6398	Remote Similarity	NPD7708	Approved
0.6396	Remote Similarity	NPD8312	Approved
0.6396	Remote Similarity	NPD8313	Approved
0.6393	Remote Similarity	NPD6020	Phase 2
0.638	Remote Similarity	NPD5029	Approved
0.638	Remote Similarity	NPD5031	Approved
0.638	Remote Similarity	NPD5027	Approved
0.6377	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6376	Remote Similarity	NPD3446	Phase 1
0.6372	Remote Similarity	NPD6746	Phase 2
0.6368	Remote Similarity	NPD8161	Suspended
0.6368	Remote Similarity	NPD8407	Phase 2
0.6368	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD7074	Phase 3
0.636	Remote Similarity	NPD4413	Clinical (unspecified phase)
0.6355	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6352	Remote Similarity	NPD7597	Clinical (unspecified phase)
0.6351	Remote Similarity	NPD5890	Approved
0.6351	Remote Similarity	NPD5889	Approved
0.6349	Remote Similarity	NPD1926	Approved
0.6347	Remote Similarity	NPD3818	Discontinued
0.6344	Remote Similarity	NPD7296	Approved
0.6335	Remote Similarity	NPD1252	Clinical (unspecified phase)
0.6329	Remote Similarity	NPD7837	Clinical (unspecified phase)
0.6323	Remote Similarity	NPD3534	Clinical (unspecified phase)
0.6318	Remote Similarity	NPD7054	Approved
0.6318	Remote Similarity	NPD5844	Phase 1
0.6313	Remote Similarity	NPD7315	Approved
0.6313	Remote Similarity	NPD6232	Discontinued
0.6313	Remote Similarity	NPD7608	Discontinued
0.6312	Remote Similarity	NPD7862	Clinical (unspecified phase)
0.6307	Remote Similarity	NPD5980	Discovery
0.6302	Remote Similarity	NPD7803	Approved
0.6295	Remote Similarity	NPD6556	Clinical (unspecified phase)
0.6293	Remote Similarity	NPD5457	Discontinued
0.6293	Remote Similarity	NPD2800	Approved
0.6293	Remote Similarity	NPD8486	Clinical (unspecified phase)
0.629	Remote Similarity	NPD7472	Approved
0.6282	Remote Similarity	NPD7497	Discontinued
0.628	Remote Similarity	NPD7922	Phase 1
0.6276	Remote Similarity	NPD7301	Phase 3
0.6273	Remote Similarity	NPD5940	Clinical (unspecified phase)
0.6267	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6266	Remote Similarity	NPD7475	Clinical (unspecified phase)

Bioactivity similarity: Similar Natural Products in NPASS

Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.

Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data