NPASS Compound

Structure

CID235077 OpenBabel06191716032D 28 31 0 0 1 0 0 0 0 0999 V2000 3.2548 -0.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8135 0.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4419 -3.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6281 -2.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8812 -1.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0680 -1.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0686 -3.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8121 -1.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6273 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7584 1.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 -2.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8815 -2.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6278 -1.8779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8140 -1.4084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8124 -0.4700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4410 -0.4690 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0006 0.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2551 -1.8774 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8138 -0.4695 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4413 -1.4079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1190 -0.4387 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6597 2.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7249 -3.3029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6557 0.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2841 0.0180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8582 1.3197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8391 0.4841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 18 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 10 17 1 0 0 0 0 10 23 1 0 0 0 0 11 18 1 0 0 0 0 12 24 2 0 0 0 0 13 14 1 0 0 0 0 13 20 1 1 0 0 0 14 19 1 6 0 0 0 15 21 1 1 0 0 0 15 25 1 0 0 0 0 16 20 1 6 0 0 0 16 26 1 0 0 0 0 17 21 1 0 0 0 0 17 27 2 0 0 0 0 18 20 1 1 0 0 0 19 21 1 1 0 0 0 20 22 1 1 0 0 0 21 28 1 1 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: NPC235077

*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
GI50	59
IC50	7
Ki	1
Others	43
Potency	69

Activity Type	# Activity
Cell Line	59
Individual Protein	58
Organism	8
Others	39
PHENOTYPE	14
SINGLE PROTEIN	2
Tissue	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1454	Individual Protein	Glucocorticoid receptor	Rattus norvegicus	RBA	=	54.0	n.a.	PMID[497220]
NPT1454	Individual Protein	Glucocorticoid receptor	Rattus norvegicus	RBA	=	38.0	n.a.	PMID[497220]
NPT1454	Individual Protein	Glucocorticoid receptor	Rattus norvegicus	RBA	=	75.0	n.a.	PMID[497220]
NPT1454	Individual Protein	Glucocorticoid receptor	Rattus norvegicus	RBA	=	63.0	n.a.	PMID[497220]
NPT1454	Individual Protein	Glucocorticoid receptor	Rattus norvegicus	RBA	=	84.0	n.a.	PMID[497220]
NPT1454	Individual Protein	Glucocorticoid receptor	Rattus norvegicus	RBA	=	86.0	n.a.	PMID[497220]
NPT542	Individual Protein	Progesterone receptor	Homo sapiens	RBA	<	0.1	n.a.	PMID[497220]
NPT299	Individual Protein	Androgen Receptor	Rattus norvegicus	RBA	<	0.1	n.a.	PMID[497220]
NPT448	Individual Protein	Mineralocorticoid receptor	Rattus norvegicus	RBA	=	4.8	n.a.	PMID[497220]
NPT1454	Individual Protein	Glucocorticoid receptor	Rattus norvegicus	Relative activity	=	81.0	%	PMID[497220]
NPT483	Individual Protein	Prelamin-A/C	Homo sapiens	Potency	=	22.4	nM	PMID[497232]
NPT163	Individual Protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	Potency	=	28.2	nM	PMID[497233]
NPT149	Individual Protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	25118.9	nM	PMID[497233]
NPT211	Individual Protein	Hypoxia-inducible factor 1 alpha	Homo sapiens	Potency	=	31.6	nM	PMID[497233]
NPT3	Individual Protein	Thioredoxin glutathione reductase	Schistosoma mansoni	Potency	=	50118.7	nM	PMID[497233]
NPT58	Individual Protein	Bloom syndrome protein	Homo sapiens	Potency	=	4.5	nM	PMID[497232]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	19952.6	nM	PMID[497233]
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	82.0	nM	PMID[497235]
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	410.9	nM	PMID[497236]
NPT5	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency	n.a.	59.7	nM	PMID[497235]
NPT5	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency	n.a.	22.4	nM	PMID[497232]
NPT135	Individual Protein	Chromobox protein homolog 1	Homo sapiens	Potency	n.a.	44668.4	nM	PMID[497235]
NPT5	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency	n.a.	89125.1	nM	PMID[497233]
NPT64	Individual Protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency	n.a.	20596.2	nM	PMID[497233]
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency	n.a.	50118.7	nM	PMID[497237]
NPT249	Individual Protein	Glucocorticoid receptor	Homo sapiens	Potency	n.a.	112.2	nM	PMID[497237]
NPT154	Individual Protein	Mothers against decapentaplegic homolog 3	Homo sapiens	Potency	n.a.	223.9	nM	PMID[497236]
NPT249	Individual Protein	Glucocorticoid receptor	Homo sapiens	IC50	=	58.0	nM	PMID[497239]
NPT249	Individual Protein	Glucocorticoid receptor	Homo sapiens	Ki	=	26.0	nM	PMID[497239]
NPT368	Cell Line	SN12C	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT369	Cell Line	ACHN	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT371	Cell Line	UO-31	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT372	Cell Line	HOP-92	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT116	Cell Line	HL-60	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT374	Cell Line	SF-539	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT376	Cell Line	A498	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT111	Cell Line	K562	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT379	Cell Line	HOP-62	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT380	Cell Line	U-251	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT572	Cell Line	DMS-273	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT383	Cell Line	SNB-19	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT384	Cell Line	TK-10	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT385	Cell Line	SR	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT573	Cell Line	M19-MEL	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT323	Cell Line	SW-620	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT386	Cell Line	KM12	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT574	Cell Line	XF498	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT387	Cell Line	M14	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50	n.a.	10964.78	nM	PMID[497241]
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT575	Cell Line	KM-20L2	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT81	Cell Line	A549	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT392	Cell Line	SNB-75	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT393	Cell Line	HCT-116	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT395	Cell Line	SF-268	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT394	Cell Line	EKVX	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT731	Cell Line	LXFL 529	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT576	Cell Line	DMS-114	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT398	Cell Line	UACC-62	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT399	Cell Line	SF-295	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT401	Cell Line	786-0	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT577	Cell Line	RXF 631	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT403	Cell Line	UACC-257	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT578	Cell Line	SNB-78	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT579	Cell Line	DLD-1	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50	n.a.	1396.37	nM	PMID[497241]
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT139	Cell Line	HT-29	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT406	Cell Line	RXF 393	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT407	Cell Line	COLO 205	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[497241]
NPT10	Individual Protein	Geminin	Homo sapiens	Potency	n.a.	562.3	nM	PMID[497236]
NPT101	Individual Protein	Glucagon-like peptide 1 receptor	Homo sapiens	Potency	n.a.	1000.0	nM	PMID[497236]
NPT104	Individual Protein	Cerebroside-sulfatase	Homo sapiens	Potency	n.a.	1069.1	nM	PMID[497235]
NPT105	Individual Protein	Muscleblind-like protein 1	Homo sapiens	Potency	n.a.	1122.0	nM	PMID[497233]
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	92.0	nM	PMID[497236]
NPT208	Individual Protein	Cytochrome P450 1A2	Homo sapiens	IC50	>	50000.0	nM	PMID[497245]
NPT213	Individual Protein	Cytochrome P450 2C19	Homo sapiens	IC50	>	50000.0	nM	PMID[497245]
NPT212	Individual Protein	Cytochrome P450 2C9	Homo sapiens	IC50	>	50000.0	nM	PMID[497245]
NPT110	Individual Protein	Cytochrome P450 2D6	Homo sapiens	IC50	>	50000.0	nM	PMID[497245]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	IC50	=	49100.0	nM	PMID[497245]
NPT1463	Individual Protein	Cytochrome P450 2J2	Homo sapiens	IC50	=	9470.0	nM	PMID[497245]
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency	n.a.	668.2	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency	n.a.	86.3	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	4855.8	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency	n.a.	9520.5	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency	n.a.	30895.6	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency	n.a.	66.8	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency	n.a.	27.3	nM	PubChem BioAssay data set
NPT162	Individual Protein	Heat shock protein beta-1	Homo sapiens	Potency	n.a.	6681.9	nM	PubChem BioAssay data set
NPT605	Organism	Homo sapiens	Homo sapiens	Potency	=	0.01	n.a.	PMID[497221]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Potency	=	2.6	n.a.	PMID[497221]
NPT35	Others	n.a.		LogP	=	1.16	n.a.	PMID[497223]
NPT27	Others	Unspecified		log Pe	=	-6.24	n.a.	PMID[497223]
NPT615	Tissue	Skin	Homo sapiens	log Kp	=	-8.95	n.a.	PMID[497224]
NPT35	Others	n.a.		logS0	=	-4.46	n.a.	PMID[497225]
NPT27	Others	Unspecified		log Ks	=	3.37	n.a.	PMID[497226]
NPT614	Tissue	Plasma	Rattus norvegicus	logFu	=	0.32	n.a.	PMID[497228]
NPT605	Organism	Homo sapiens	Homo sapiens	Vdss	=	1.76	L.kg-1	PMID[497228]
NPT796	Individual Protein	Peripheral myelin protein 22	Homo sapiens	Potency	=	75686.3	nM	PMID[497232]
NPT7	Individual Protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency	n.a.	8436.8	nM	PMID[497235]
NPT7	Individual Protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency	n.a.	79432.8	nM	PMID[497236]
NPT7	Individual Protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency	n.a.	1412.5	nM	PMID[497235]
NPT2	Others	Unspecified		Potency	n.a.	707.9	nM	PMID[497232]
NPT2	Others	Unspecified		Potency	n.a.	707.9	nM	PMID[497236]
NPT2	Others	Unspecified		Potency	n.a.	707.9	nM	PMID[497238]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_bilirubinemia	=	0.0	n.a.	PMID[497240]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_cholecystitis	=	0.0	n.a.	PMID[497240]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_cholelithiasis	=	0.0	n.a.	PMID[497240]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_cirrhosis	=	0.0	n.a.	PMID[497240]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_elevated liver function tests	=	0.0	n.a.	PMID[497240]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_hepatic failure	=	0.0	n.a.	PMID[497240]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_hepatic necrosis	=	0.0	n.a.	PMID[497240]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_hepatitis	=	0.0	n.a.	PMID[497240]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_hepatomegaly	=	1.0	n.a.	PMID[497240]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_jaundice	=	0.0	n.a.	PMID[497240]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_liver disease	=	0.0	n.a.	PMID[497240]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_liver fatty	=	0.0	n.a.	PMID[497240]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_liver function tests abnormal	=	0.0	n.a.	PMID[497240]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_Combined Scores	=	1.0	n.a.	PMID[497240]
NPT2	Others	Unspecified		Potency	n.a.	819.9	nM	PMID[497236]
NPT72	Individual Protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	81.81	%	PMID[497243]
NPT73	Individual Protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	70.81	%	PMID[497243]
NPT610	Others	Molecular identity unknown		Potency	n.a.	35481.3	nM	PMID[497237]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	log(activity)	=	1.03	n.a.	PMID[497244]
NPT2	Others	Unspecified		AC50	n.a.	707.9	nM	PMID[497246]
NPT2	Others	Unspecified		Ac50	n.a.	0.7079	uM	PMID[497246]
NPT2	Others	Unspecified		Potency	n.a.	25118.9	nM	PMID[497247]
NPT2	Others	Unspecified		Ac50	n.a.	8.913	uM	PMID[497246]
NPT2	Others	Unspecified		AC50	n.a.	8912.5	nM	PMID[497246]
NPT2	Others	Unspecified		AC50	n.a.	5623.4	nM	PMID[497246]
NPT2	Others	Unspecified		Ac50	n.a.	5.623	uM	PMID[497246]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition index	=	0.1187	n.a.	PMID[497248]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-3.66	%	PMID[497249]
NPT20556	SINGLE PROTEIN	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	14.09	%	PMID[497250]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	0.0	%	PMID[497251]
NPT26345	SINGLE PROTEIN	Beta-glucuronidase	Mus musculus	Inhibition	=	94.1	%	PMID[497252]
NPT2	Others	Unspecified		Potency	n.a.	2169	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	239.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	4730.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	48557.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	1507.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	68589.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	105.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	27.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	2.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	54.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	3757.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	8634.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	119.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	33491.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	1883.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	13.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	11.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	301.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	61.6	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 NPC235077 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	216
0.1-0.2	1421
0.2-0.3	5178
0.3-0.4	9406
0.4-0.5	11887
0.5-0.6	6746
0.6-0.7	5967
0.7-0.8	1739
0.8-0.85	91
0.85-0.9	42
0.9-0.95	3
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9109	High Similarity	NPC144956
0.8911	High Similarity	NPC18509
0.885	High Similarity	NPC313528
0.8846	High Similarity	NPC117185
0.8785	High Similarity	NPC2766
0.8774	High Similarity	NPC43285
0.8774	High Similarity	NPC58370
0.8713	High Similarity	NPC472824
0.8667	High Similarity	NPC191892
0.8611	High Similarity	NPC214644
0.8611	High Similarity	NPC470257
0.8598	High Similarity	NPC44063
0.8598	High Similarity	NPC83744
0.8519	High Similarity	NPC329417
0.8505	High Similarity	NPC214264
0.8505	High Similarity	NPC171137
0.8505	High Similarity	NPC152695
0.8505	High Similarity	NPC85829
0.8505	High Similarity	NPC48733
0.8505	High Similarity	NPC202167
0.8505	High Similarity	NPC260268
0.8505	High Similarity	NPC319077
0.8505	High Similarity	NPC97202
0.8505	High Similarity	NPC50692
0.8505	High Similarity	NPC49958
0.8505	High Similarity	NPC476027
0.8505	High Similarity	NPC296945
0.8505	High Similarity	NPC302607
0.8505	High Similarity	NPC150531
0.8468	Intermediate Similarity	NPC108721
0.8468	Intermediate Similarity	NPC73300
0.8447	Intermediate Similarity	NPC49371
0.8431	Intermediate Similarity	NPC111015
0.8426	Intermediate Similarity	NPC220229
0.8426	Intermediate Similarity	NPC165873
0.8426	Intermediate Similarity	NPC475060
0.8426	Intermediate Similarity	NPC477916
0.8416	Intermediate Similarity	NPC168027
0.8416	Intermediate Similarity	NPC185936
0.8411	Intermediate Similarity	NPC209502
0.8411	Intermediate Similarity	NPC204833
0.8381	Intermediate Similarity	NPC474720
0.8381	Intermediate Similarity	NPC15390
0.8376	Intermediate Similarity	NPC473255
0.835	Intermediate Similarity	NPC472485
0.8349	Intermediate Similarity	NPC9013
0.8349	Intermediate Similarity	NPC217201
0.8349	Intermediate Similarity	NPC65941
0.8333	Intermediate Similarity	NPC166607
0.8333	Intermediate Similarity	NPC257353
0.8333	Intermediate Similarity	NPC149047
0.8318	Intermediate Similarity	NPC311612
0.8304	Intermediate Similarity	NPC194100
0.8288	Intermediate Similarity	NPC207689
0.8286	Intermediate Similarity	NPC114274
0.8276	Intermediate Similarity	NPC470921
0.8273	Intermediate Similarity	NPC11710
0.8257	Intermediate Similarity	NPC185
0.8252	Intermediate Similarity	NPC196485
0.8252	Intermediate Similarity	NPC245972
0.8241	Intermediate Similarity	NPC160843
0.8235	Intermediate Similarity	NPC473265
0.8224	Intermediate Similarity	NPC477915
0.8224	Intermediate Similarity	NPC473424
0.8224	Intermediate Similarity	NPC87351
0.8218	Intermediate Similarity	NPC310010
0.8218	Intermediate Similarity	NPC326627
0.8214	Intermediate Similarity	NPC207251
0.8214	Intermediate Similarity	NPC71348
0.8208	Intermediate Similarity	NPC154072
0.8208	Intermediate Similarity	NPC110149
0.819	Intermediate Similarity	NPC190554
0.8182	Intermediate Similarity	NPC472825
0.8173	Intermediate Similarity	NPC473170
0.8155	Intermediate Similarity	NPC474807
0.8148	Intermediate Similarity	NPC247957
0.8148	Intermediate Similarity	NPC249187
0.8142	Intermediate Similarity	NPC317210
0.8125	Intermediate Similarity	NPC474229
0.8119	Intermediate Similarity	NPC328539
0.8113	Intermediate Similarity	NPC147954
0.8103	Intermediate Similarity	NPC473203
0.8099	Intermediate Similarity	NPC470880
0.8095	Intermediate Similarity	NPC477853
0.8095	Intermediate Similarity	NPC192428
0.8091	Intermediate Similarity	NPC472925
0.8087	Intermediate Similarity	NPC239273
0.8087	Intermediate Similarity	NPC218970
0.8087	Intermediate Similarity	NPC471854
0.8083	Intermediate Similarity	NPC470882
0.8083	Intermediate Similarity	NPC473253
0.8073	Intermediate Similarity	NPC137657
0.807	Intermediate Similarity	NPC326542
0.8056	Intermediate Similarity	NPC22388
0.8053	Intermediate Similarity	NPC280782
0.8053	Intermediate Similarity	NPC205534
0.8037	Intermediate Similarity	NPC83709
0.8037	Intermediate Similarity	NPC291785
0.8037	Intermediate Similarity	NPC127408
0.8036	Intermediate Similarity	NPC76084
0.8036	Intermediate Similarity	NPC197428
0.8019	Intermediate Similarity	NPC170978
0.8019	Intermediate Similarity	NPC108078
0.8017	Intermediate Similarity	NPC257457
0.8017	Intermediate Similarity	NPC311554
0.8	Intermediate Similarity	NPC231060
0.8	Intermediate Similarity	NPC270958
0.8	Intermediate Similarity	NPC280725
0.8	Intermediate Similarity	NPC138245
0.8	Intermediate Similarity	NPC84018
0.8	Intermediate Similarity	NPC200702
0.7982	Intermediate Similarity	NPC52634
0.7982	Intermediate Similarity	NPC962
0.7982	Intermediate Similarity	NPC111323
0.7982	Intermediate Similarity	NPC178981
0.7982	Intermediate Similarity	NPC250109
0.7982	Intermediate Similarity	NPC312900
0.7981	Intermediate Similarity	NPC181594
0.7981	Intermediate Similarity	NPC233118
0.7981	Intermediate Similarity	NPC144739
0.7966	Intermediate Similarity	NPC46570
0.7965	Intermediate Similarity	NPC471243
0.7965	Intermediate Similarity	NPC146945
0.7965	Intermediate Similarity	NPC171888
0.7963	Intermediate Similarity	NPC470184
0.7949	Intermediate Similarity	NPC61520
0.7946	Intermediate Similarity	NPC258543
0.7946	Intermediate Similarity	NPC241927
0.7944	Intermediate Similarity	NPC191565
0.7944	Intermediate Similarity	NPC477854
0.7941	Intermediate Similarity	NPC158778
0.7941	Intermediate Similarity	NPC470417
0.7925	Intermediate Similarity	NPC249954
0.7921	Intermediate Similarity	NPC327115
0.7913	Intermediate Similarity	NPC243354
0.7913	Intermediate Similarity	NPC300051
0.7909	Intermediate Similarity	NPC29705
0.7909	Intermediate Similarity	NPC75531
0.7909	Intermediate Similarity	NPC235889
0.7909	Intermediate Similarity	NPC477812
0.7909	Intermediate Similarity	NPC149124
0.7909	Intermediate Similarity	NPC72255
0.7905	Intermediate Similarity	NPC29247
0.7905	Intermediate Similarity	NPC129004
0.7905	Intermediate Similarity	NPC111524
0.7905	Intermediate Similarity	NPC101233
0.7905	Intermediate Similarity	NPC91772
0.7905	Intermediate Similarity	NPC289539
0.7905	Intermediate Similarity	NPC478089
0.7905	Intermediate Similarity	NPC153775
0.7905	Intermediate Similarity	NPC191094
0.7905	Intermediate Similarity	NPC215271
0.7905	Intermediate Similarity	NPC471207
0.7905	Intermediate Similarity	NPC104371
0.7905	Intermediate Similarity	NPC473172
0.7905	Intermediate Similarity	NPC261333
0.7905	Intermediate Similarity	NPC302008
0.7905	Intermediate Similarity	NPC292374
0.7905	Intermediate Similarity	NPC103527
0.7899	Intermediate Similarity	NPC107493
0.7899	Intermediate Similarity	NPC222688
0.7895	Intermediate Similarity	NPC234042
0.7895	Intermediate Similarity	NPC152117
0.789	Intermediate Similarity	NPC271980
0.789	Intermediate Similarity	NPC193934
0.7885	Intermediate Similarity	NPC272746
0.7885	Intermediate Similarity	NPC299185
0.7885	Intermediate Similarity	NPC476168
0.7885	Intermediate Similarity	NPC131872
0.7885	Intermediate Similarity	NPC155304
0.7881	Intermediate Similarity	NPC79579
0.7881	Intermediate Similarity	NPC476961
0.7881	Intermediate Similarity	NPC109973
0.7876	Intermediate Similarity	NPC6206
0.7876	Intermediate Similarity	NPC5284
0.787	Intermediate Similarity	NPC156324
0.787	Intermediate Similarity	NPC55503
0.7864	Intermediate Similarity	NPC275740
0.7864	Intermediate Similarity	NPC1015
0.7864	Intermediate Similarity	NPC86319
0.7864	Intermediate Similarity	NPC474245
0.7864	Intermediate Similarity	NPC76879
0.7864	Intermediate Similarity	NPC32830
0.7864	Intermediate Similarity	NPC186688
0.7864	Intermediate Similarity	NPC31985
0.7864	Intermediate Similarity	NPC477943
0.7863	Intermediate Similarity	NPC329736
0.7863	Intermediate Similarity	NPC118638
0.7857	Intermediate Similarity	NPC94529
0.785	Intermediate Similarity	NPC472689
0.785	Intermediate Similarity	NPC477268
0.785	Intermediate Similarity	NPC472690
0.785	Intermediate Similarity	NPC473161
0.785	Intermediate Similarity	NPC273269
0.785	Intermediate Similarity	NPC477267
0.7845	Intermediate Similarity	NPC207217
0.7845	Intermediate Similarity	NPC266728
0.7845	Intermediate Similarity	NPC148458
0.7845	Intermediate Similarity	NPC49492
0.7843	Intermediate Similarity	NPC90652

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 NPC235077 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	186
0.1-0.2	1628
0.2-0.3	4145
0.3-0.4	2121
0.4-0.5	605
0.5-0.6	168
0.6-0.7	141
0.7-0.8	61
0.8-0.85	41
0.85-0.9	41
0.9-0.95	12
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD4634	Approved
0.9307	High Similarity	NPD5224	Approved
0.9307	High Similarity	NPD4633	Approved
0.9307	High Similarity	NPD5225	Approved
0.9307	High Similarity	NPD5226	Approved
0.9216	High Similarity	NPD5175	Approved
0.9216	High Similarity	NPD5174	Approved
0.9208	High Similarity	NPD5223	Approved
0.9182	High Similarity	NPD6319	Approved
0.9126	High Similarity	NPD5141	Approved
0.9109	High Similarity	NPD4700	Approved
0.9109	High Similarity	NPD4696	Approved
0.9109	High Similarity	NPD5286	Approved
0.9109	High Similarity	NPD5285	Approved
0.8932	High Similarity	NPD5211	Phase 2
0.8929	High Similarity	NPD6015	Approved
0.8929	High Similarity	NPD6016	Approved
0.8911	High Similarity	NPD4755	Approved
0.885	High Similarity	NPD5988	Approved
0.8812	High Similarity	NPD5222	Approved
0.8812	High Similarity	NPD5220	Clinical (unspecified phase)
0.8812	High Similarity	NPD5221	Approved
0.8785	High Similarity	NPD6013	Approved
0.8785	High Similarity	NPD6014	Approved
0.8785	High Similarity	NPD6012	Approved
0.8725	High Similarity	NPD5173	Approved
0.8704	High Similarity	NPD5251	Approved
0.8704	High Similarity	NPD7290	Approved
0.8704	High Similarity	NPD6883	Approved
0.8704	High Similarity	NPD5250	Approved
0.8704	High Similarity	NPD5247	Approved
0.8704	High Similarity	NPD5249	Phase 3
0.8704	High Similarity	NPD7102	Approved
0.8704	High Similarity	NPD5248	Approved
0.8696	High Similarity	NPD7492	Approved
0.8692	High Similarity	NPD6011	Approved
0.8692	High Similarity	NPD5128	Approved
0.8673	High Similarity	NPD6054	Approved
0.8673	High Similarity	NPD6059	Approved
0.8636	High Similarity	NPD4632	Approved
0.8624	High Similarity	NPD6869	Approved
0.8624	High Similarity	NPD6617	Approved
0.8624	High Similarity	NPD6847	Approved
0.8624	High Similarity	NPD8130	Phase 1
0.8621	High Similarity	NPD6616	Approved
0.8598	High Similarity	NPD5701	Approved
0.8598	High Similarity	NPD5697	Approved
0.8547	High Similarity	NPD7078	Approved
0.8532	High Similarity	NPD5134	Clinical (unspecified phase)
0.8532	High Similarity	NPD5135	Approved
0.8532	High Similarity	NPD5169	Approved
0.8522	High Similarity	NPD6370	Approved
0.8519	High Similarity	NPD6881	Approved
0.8519	High Similarity	NPD6899	Approved
0.8519	High Similarity	NPD4730	Approved
0.8519	High Similarity	NPD4729	Approved
0.8515	High Similarity	NPD4202	Approved
0.8455	Intermediate Similarity	NPD5127	Approved
0.8421	Intermediate Similarity	NPD4522	Approved
0.8378	Intermediate Similarity	NPD8297	Approved
0.8333	Intermediate Similarity	NPD6402	Approved
0.8333	Intermediate Similarity	NPD7128	Approved
0.8333	Intermediate Similarity	NPD4768	Approved
0.8333	Intermediate Similarity	NPD4767	Approved
0.8333	Intermediate Similarity	NPD6675	Approved
0.8333	Intermediate Similarity	NPD5739	Approved
0.8318	Intermediate Similarity	NPD4754	Approved
0.8288	Intermediate Similarity	NPD5216	Approved
0.8288	Intermediate Similarity	NPD5215	Approved
0.8288	Intermediate Similarity	NPD6650	Approved
0.8288	Intermediate Similarity	NPD5217	Approved
0.8288	Intermediate Similarity	NPD6649	Approved
0.8246	Intermediate Similarity	NPD6009	Approved
0.8235	Intermediate Similarity	NPD8293	Discontinued
0.8235	Intermediate Similarity	NPD6079	Approved
0.8218	Intermediate Similarity	NPD4753	Phase 2
0.8214	Intermediate Similarity	NPD6882	Approved
0.8182	Intermediate Similarity	NPD7320	Approved
0.8173	Intermediate Similarity	NPD5210	Approved
0.8173	Intermediate Similarity	NPD4629	Approved
0.8167	Intermediate Similarity	NPD7736	Approved
0.8158	Intermediate Similarity	NPD6274	Approved
0.8136	Intermediate Similarity	NPD7604	Phase 2
0.8108	Intermediate Similarity	NPD6372	Approved
0.8108	Intermediate Similarity	NPD6373	Approved
0.8095	Intermediate Similarity	NPD4697	Phase 3
0.8087	Intermediate Similarity	NPD6317	Approved
0.8039	Intermediate Similarity	NPD5328	Approved
0.8018	Intermediate Similarity	NPD5168	Approved
0.8017	Intermediate Similarity	NPD6314	Approved
0.8017	Intermediate Similarity	NPD6313	Approved
0.8017	Intermediate Similarity	NPD6033	Approved
0.8017	Intermediate Similarity	NPD6335	Approved
0.8	Intermediate Similarity	NPD6336	Discontinued
0.7966	Intermediate Similarity	NPD5983	Phase 2
0.7913	Intermediate Similarity	NPD5167	Approved
0.7815	Intermediate Similarity	NPD6291	Clinical (unspecified phase)
0.7807	Intermediate Similarity	NPD6401	Clinical (unspecified phase)
0.7797	Intermediate Similarity	NPD7101	Approved
0.7797	Intermediate Similarity	NPD7100	Approved
0.7745	Intermediate Similarity	NPD5690	Phase 2
0.7745	Intermediate Similarity	NPD3618	Phase 1
0.7745	Intermediate Similarity	NPD3574	Clinical (unspecified phase)
0.7723	Intermediate Similarity	NPD3133	Approved
0.7723	Intermediate Similarity	NPD3666	Approved
0.7723	Intermediate Similarity	NPD3665	Phase 1
0.7723	Intermediate Similarity	NPD4197	Approved
0.7685	Intermediate Similarity	NPD6084	Phase 2
0.7685	Intermediate Similarity	NPD6083	Phase 2
0.7647	Intermediate Similarity	NPD5329	Approved
0.76	Intermediate Similarity	NPD5956	Approved
0.7542	Intermediate Similarity	NPD6868	Approved
0.7525	Intermediate Similarity	NPD4223	Phase 3
0.7525	Intermediate Similarity	NPD4221	Approved
0.7522	Intermediate Similarity	NPD6008	Approved
0.75	Intermediate Similarity	NPD5695	Phase 3
0.7479	Intermediate Similarity	NPD7115	Discovery
0.7456	Intermediate Similarity	NPD6412	Phase 2
0.7455	Intermediate Similarity	NPD5696	Approved
0.7411	Intermediate Similarity	NPD5091	Approved
0.7404	Intermediate Similarity	NPD5279	Phase 3
0.7404	Intermediate Similarity	NPD4694	Approved
0.7404	Intermediate Similarity	NPD5280	Approved
0.7379	Intermediate Similarity	NPD4786	Approved
0.7377	Intermediate Similarity	NPD6908	Approved
0.7377	Intermediate Similarity	NPD6909	Approved
0.7353	Intermediate Similarity	NPD3667	Approved
0.7244	Intermediate Similarity	NPD7319	Approved
0.7238	Intermediate Similarity	NPD4689	Approved
0.7238	Intermediate Similarity	NPD5205	Approved
0.7238	Intermediate Similarity	NPD4693	Phase 3
0.7238	Intermediate Similarity	NPD4690	Approved
0.7238	Intermediate Similarity	NPD4688	Approved
0.7238	Intermediate Similarity	NPD4138	Approved
0.7228	Intermediate Similarity	NPD4195	Approved
0.7222	Intermediate Similarity	NPD5281	Approved
0.7222	Intermediate Similarity	NPD5284	Approved
0.7143	Intermediate Similarity	NPD7507	Approved
0.712	Intermediate Similarity	NPD6067	Discontinued
0.712	Intermediate Similarity	NPD8328	Phase 3
0.7115	Intermediate Similarity	NPD4788	Approved
0.7094	Intermediate Similarity	NPD5345	Clinical (unspecified phase)
0.7068	Intermediate Similarity	NPD6334	Approved
0.7068	Intermediate Similarity	NPD6333	Approved
0.7064	Intermediate Similarity	NPD7515	Phase 2
0.7037	Intermediate Similarity	NPD6904	Approved
0.7037	Intermediate Similarity	NPD6673	Approved
0.7037	Intermediate Similarity	NPD6080	Approved
0.7	Intermediate Similarity	NPD6399	Phase 3
0.6991	Remote Similarity	NPD7638	Approved
0.699	Remote Similarity	NPD7525	Registered
0.699	Remote Similarity	NPD4695	Discontinued
0.6961	Remote Similarity	NPD3617	Approved
0.6944	Remote Similarity	NPD6672	Approved
0.6944	Remote Similarity	NPD5737	Approved
0.693	Remote Similarity	NPD7639	Approved
0.693	Remote Similarity	NPD7640	Approved
0.6916	Remote Similarity	NPD7334	Approved
0.6916	Remote Similarity	NPD6409	Approved
0.6916	Remote Similarity	NPD6684	Approved
0.6916	Remote Similarity	NPD7146	Approved
0.6916	Remote Similarity	NPD7521	Approved
0.6916	Remote Similarity	NPD5330	Approved
0.6909	Remote Similarity	NPD5693	Phase 1
0.6909	Remote Similarity	NPD5694	Approved
0.6887	Remote Similarity	NPD3668	Phase 3
0.6875	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6852	Remote Similarity	NPD3573	Approved
0.6847	Remote Similarity	NPD5133	Approved
0.6842	Remote Similarity	NPD5290	Discontinued
0.6818	Remote Similarity	NPD5692	Phase 3
0.6789	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6789	Remote Similarity	NPD6903	Approved
0.6786	Remote Similarity	NPD7748	Approved
0.6786	Remote Similarity	NPD5282	Discontinued
0.6765	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.6759	Remote Similarity	NPD6098	Approved
0.6757	Remote Similarity	NPD6050	Approved
0.6754	Remote Similarity	NPD7902	Approved
0.675	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6723	Remote Similarity	NPD6614	Approved
0.6721	Remote Similarity	NPD6053	Discontinued
0.6697	Remote Similarity	NPD4751	Clinical (unspecified phase)
0.6696	Remote Similarity	NPD4225	Approved
0.6693	Remote Similarity	NPD7503	Approved
0.6667	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD3703	Phase 2
0.6667	Remote Similarity	NPD4096	Approved
0.664	Remote Similarity	NPD8295	Clinical (unspecified phase)
0.6637	Remote Similarity	NPD6001	Approved
0.6636	Remote Similarity	NPD5208	Approved
0.6636	Remote Similarity	NPD4518	Approved
0.6607	Remote Similarity	NPD6411	Approved
0.6606	Remote Similarity	NPD4623	Approved
0.6606	Remote Similarity	NPD4519	Discontinued
0.6604	Remote Similarity	NPD4139	Approved
0.6604	Remote Similarity	NPD4692	Approved
0.6587	Remote Similarity	NPD7328	Approved
0.6587	Remote Similarity	NPD7327	Approved
0.6573	Remote Similarity	NPD7236	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