NPASS Compound

Structure

CID293093 OpenBabel06191716102D 48 54 0 0 1 0 0 0 0 0999 V2000 2.7225 -4.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9904 -1.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2520 -4.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7225 1.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5305 2.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3446 1.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1279 1.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5421 -5.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4025 -4.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1665 -2.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3477 -5.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2888 -4.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5208 -2.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 -2.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6329 0.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 -3.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2127 0.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5464 -3.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9772 -1.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1988 -2.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7225 -0.7436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0274 -1.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0372 -4.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 -2.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7225 -1.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9620 -4.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0129 0.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 -2.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 -3.1904 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5526 -0.9646 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9233 -3.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 -0.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9717 -3.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0274 -0.7436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9727 -0.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7123 0.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 -0.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2059 0.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7225 -3.6797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1726 -0.6530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2838 -4.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 0.7244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 1.4157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3715 1.2561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 -0.1050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5439 -4.0663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3912 -0.4666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 41 1 0 0 0 0 3 42 1 0 0 0 0 4 43 1 0 0 0 0 5 44 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 0 0 0 0 8 11 1 0 0 0 0 8 23 2 0 0 0 0 9 12 2 0 0 0 0 9 23 1 0 0 0 0 10 13 2 0 0 0 0 10 24 1 0 0 0 0 11 26 2 0 0 0 0 12 26 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 24 2 0 0 0 0 20 33 1 0 0 0 0 21 25 2 0 0 0 0 21 32 1 0 0 0 0 22 28 2 0 0 0 0 22 34 1 0 0 0 0 25 28 1 0 0 0 0 26 47 1 0 0 0 0 27 35 2 0 0 0 0 27 36 1 0 0 0 0 28 29 1 0 0 0 0 29 18 1 1 0 0 0 29 40 1 0 0 0 0 30 19 1 6 0 0 0 30 35 1 0 0 0 0 30 41 1 0 0 0 0 31 33 2 0 0 0 0 31 42 1 0 0 0 0 32 34 2 0 0 0 0 32 43 1 0 0 0 0 33 47 1 0 0 0 0 34 48 1 0 0 0 0 35 37 1 0 0 0 0 36 38 2 0 0 0 0 36 44 1 0 0 0 0 37 39 2 0 0 0 0 37 48 1 0 0 0 0 38 39 1 0 0 0 0 38 45 1 0 0 0 0 39 46 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: NPC293093

*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
IC50	62
Ki	1
Others	50
Potency	7

Activity Type	# Activity
Cell Line	8
CELL-LINE	4
Individual Protein	73
NON-MOLECULAR	30
Others	4
Protein-Protein Interaction	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT459	Individual Protein	Human immunodeficiency virus type 1 reverse transcriptase	Human immunodeficiency virus 1	IC50	>	200.0	ug.mL-1	PMID[484557]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	=	35481.3	nM	PMID[484558]
NPT55	Individual Protein	Putative fructose-1,6-bisphosphate aldolase	Giardia intestinalis	Potency	=	17740.7	nM	PMID[484558]
NPT198	Individual Protein	Vitamin D receptor	Homo sapiens	Potency	n.a.	44668.4	nM	PMID[484558]
NPT66	Individual Protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	23.38	%	PMID[484559]
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	31622.8	nM	PMID[484558]
NPT1594	Individual Protein	Multidrug resistance-associated protein 1	Homo sapiens	IC50	=	38320.0	nM	PMID[484560]
NPT1594	Individual Protein	Multidrug resistance-associated protein 1	Homo sapiens	Ratio	=	547.0	n.a.	PMID[484560]
NPT1178	Cell Line	KB 3-1	Homo sapiens	Activity	=	88.8	%	PMID[484560]
NPT1178	Cell Line	KB 3-1	Homo sapiens	Activity	=	6.6	%	PMID[484560]
NPT1178	Cell Line	KB 3-1	Homo sapiens	Activity	=	4.4	%	PMID[484560]
NPT1178	Cell Line	KB 3-1	Homo sapiens	Activity	=	0.2	%	PMID[484560]
NPT1178	Cell Line	KB 3-1	Homo sapiens	Activity	=	37.4	%	PMID[484560]
NPT1178	Cell Line	KB 3-1	Homo sapiens	Activity	=	31.1	%	PMID[484560]
NPT1178	Cell Line	KB 3-1	Homo sapiens	Activity	=	26.4	%	PMID[484560]
NPT1178	Cell Line	KB 3-1	Homo sapiens	Activity	=	5.1	%	PMID[484560]
NPT533	Protein-Protein Interaction	Runt-related transcription factor 1/Core-binding factor subunit beta	Homo sapiens	Potency	n.a.	28183.8	nM	PMID[484558]
NPT67	Individual Protein	Cholinesterase	Equus caballus	Inhibition	=	-7.66	%	PMID[484559]
NPT2	Others	Unspecified		Potency	n.a.	35481.3	nM	PMID[484558]
NPT2	Others	Unspecified		Potency	n.a.	10000.0	nM	PMID[484558]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	300.0	nM	PMID[484560]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	6.99	nM	PMID[484560]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	6.81	nM	PMID[484560]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	5.63	nM	PMID[484560]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	3.85	nM	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	109.0	nM	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	75.77	nM	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	43.93	nM	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	25.27	nM	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Ratio	=	16.0	n.a.	PMID[484560]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	70.0	nM	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Ratio	=	11.0	n.a.	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Ratio	=	8.0	n.a.	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Ratio	=	7.0	n.a.	PMID[484560]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	1.21	nM	PMID[484560]
NPT2	Others	Unspecified		IC50	=	85.08	nM	PMID[484560]
NPT2	Others	Unspecified		Ratio	=	70.0	n.a.	PMID[484560]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	150.0	nM	PMID[484560]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	140.0	nM	PMID[484560]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	130.0	nM	PMID[484560]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	110.0	nM	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	1420.0	nM	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	700.0	nM	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	280.0	nM	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	100.0	nM	PMID[484560]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	9.77	nM	PMID[484560]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	9.15	nM	PMID[484560]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	9.33	nM	PMID[484560]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	9.29	nM	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	304.03	nM	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	187.84	nM	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	118.02	nM	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	32.43	nM	PMID[484560]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	0.63	nM	PMID[484560]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	0.59	nM	PMID[484560]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	0.62	nM	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	204.61	nM	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	100.25	nM	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	21.42	nM	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	1.59	nM	PMID[484560]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	120.0	nM	PMID[484560]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	100.0	nM	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	2810.0	nM	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	1310.0	nM	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	550.0	nM	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	230.0	nM	PMID[484560]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	22.11	nM	PMID[484560]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	24.53	nM	PMID[484560]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	22.75	nM	PMID[484560]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	20.45	nM	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	1009.5	nM	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	571.36	nM	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	223.72	nM	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	79.31	nM	PMID[484560]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	6.38	nM	PMID[484560]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	6.14	nM	PMID[484560]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	4.94	nM	PMID[484560]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	6.02	nM	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	3220.21	nM	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	2660.5	nM	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	969.58	nM	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	115.02	nM	PMID[484560]
NPT25039	CELL-LINE	KB-V1	Homo sapiens	Activity	=	87.6	%	PMID[484560]
NPT25039	CELL-LINE	KB-V1	Homo sapiens	Activity	=	4.7	%	PMID[484560]
NPT25039	CELL-LINE	KB-V1	Homo sapiens	Activity	=	6.7	%	PMID[484560]
NPT25039	CELL-LINE	KB-V1	Homo sapiens	Activity	=	1.0	%	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Inhibition	=	46.9	%	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Inhibition	=	15.5	%	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Inhibition	=	31.1	%	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Inhibition	=	6.5	%	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	FC	=	7.0	n.a.	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Activity	=	20.0	nM	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Ratio	=	9.0	n.a.	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Ratio	=	5.0	n.a.	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Ratio	=	2.0	n.a.	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Ratio	=	1.0	n.a.	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Ratio	=	31.0	n.a.	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Ratio	=	21.0	n.a.	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Ratio	=	13.0	n.a.	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Ratio	=	3.0	n.a.	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Ratio	=	325.0	n.a.	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Ratio	=	169.0	n.a.	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Ratio	=	34.0	n.a.	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Ratio	=	26.0	n.a.	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Ratio	=	46.0	n.a.	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Ratio	=	23.0	n.a.	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Ratio	=	10.0	n.a.	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Ratio	=	4.0	n.a.	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Ratio	=	505.0	n.a.	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Ratio	=	433.0	n.a.	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Ratio	=	196.0	n.a.	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Ratio	=	19.0	n.a.	PMID[484560]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Ki	=	20.0	nM	PMID[484560]

☑ 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 NPC293093 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	458
0.1-0.2	2063
0.2-0.3	10238
0.3-0.4	8141
0.4-0.5	6406
0.5-0.6	9875
0.6-0.7	4570
0.7-0.8	734
0.8-0.85	89
0.85-0.9	36
0.9-0.95	69
0.95-1	18

Similarity Score	Similarity Level	Natural Product ID
0.9812	High Similarity	NPC115284
0.9812	High Similarity	NPC10908
0.9812	High Similarity	NPC198498
0.9812	High Similarity	NPC227060
0.9812	High Similarity	NPC63646
0.9812	High Similarity	NPC76682
0.9812	High Similarity	NPC317439
0.9812	High Similarity	NPC317145
0.9812	High Similarity	NPC276890
0.9752	High Similarity	NPC41376
0.9752	High Similarity	NPC12424
0.9752	High Similarity	NPC251580
0.9752	High Similarity	NPC129518
0.9581	High Similarity	NPC116465
0.9581	High Similarity	NPC212237
0.9515	High Similarity	NPC243454
0.9515	High Similarity	NPC475479
0.9458	High Similarity	NPC239584
0.9405	High Similarity	NPC16357
0.9405	High Similarity	NPC95426
0.9405	High Similarity	NPC302245
0.9401	High Similarity	NPC279228
0.9401	High Similarity	NPC285931
0.9401	High Similarity	NPC15414
0.9401	High Similarity	NPC290005
0.9401	High Similarity	NPC49075
0.9401	High Similarity	NPC104196
0.9401	High Similarity	NPC90998
0.9401	High Similarity	NPC42663
0.9401	High Similarity	NPC290582
0.9401	High Similarity	NPC271013
0.9401	High Similarity	NPC217748
0.9401	High Similarity	NPC311973
0.9401	High Similarity	NPC8836
0.9401	High Similarity	NPC222661
0.9401	High Similarity	NPC223690
0.9401	High Similarity	NPC181796
0.9401	High Similarity	NPC7715
0.9401	High Similarity	NPC258657
0.9401	High Similarity	NPC73492
0.9401	High Similarity	NPC328155
0.9401	High Similarity	NPC251735
0.9401	High Similarity	NPC182052
0.9401	High Similarity	NPC239824
0.9401	High Similarity	NPC185639
0.9401	High Similarity	NPC299990
0.9401	High Similarity	NPC229373
0.9401	High Similarity	NPC54654
0.9349	High Similarity	NPC14507
0.9349	High Similarity	NPC139783
0.9349	High Similarity	NPC47077
0.9349	High Similarity	NPC65312
0.9345	High Similarity	NPC274716
0.9345	High Similarity	NPC167116
0.9345	High Similarity	NPC254441
0.9341	High Similarity	NPC286119
0.9294	High Similarity	NPC22115
0.9294	High Similarity	NPC275680
0.9286	High Similarity	NPC30779
0.9231	High Similarity	NPC302275
0.9176	High Similarity	NPC249996
0.9128	High Similarity	NPC175890
0.9128	High Similarity	NPC274661
0.9128	High Similarity	NPC48490
0.9128	High Similarity	NPC281581
0.9128	High Similarity	NPC82457
0.9128	High Similarity	NPC206900
0.9128	High Similarity	NPC11296
0.9125	High Similarity	NPC25084
0.9125	High Similarity	NPC247639
0.9112	High Similarity	NPC195538
0.908	High Similarity	NPC256124
0.9075	High Similarity	NPC60295
0.9075	High Similarity	NPC473716
0.9075	High Similarity	NPC475597
0.9075	High Similarity	NPC191132
0.9059	High Similarity	NPC476202
0.9023	High Similarity	NPC24260
0.8914	High Similarity	NPC478093
0.8869	High Similarity	NPC10871
0.8864	High Similarity	NPC478092
0.8864	High Similarity	NPC478091
0.8864	High Similarity	NPC30182
0.8864	High Similarity	NPC473589
0.8848	High Similarity	NPC475393
0.8817	High Similarity	NPC152680
0.8817	High Similarity	NPC232386
0.8817	High Similarity	NPC190783
0.8757	High Similarity	NPC85381
0.875	High Similarity	NPC41122
0.875	High Similarity	NPC318805
0.8743	High Similarity	NPC42549
0.8743	High Similarity	NPC250846
0.8743	High Similarity	NPC264850
0.8743	High Similarity	NPC256012
0.8743	High Similarity	NPC268503
0.8743	High Similarity	NPC13916
0.8743	High Similarity	NPC317272
0.8743	High Similarity	NPC240841
0.8722	High Similarity	NPC475654
0.8683	High Similarity	NPC24465
0.8681	High Similarity	NPC254581
0.8659	High Similarity	NPC234318
0.8639	High Similarity	NPC83198
0.8639	High Similarity	NPC204908
0.8625	High Similarity	NPC210437
0.8625	High Similarity	NPC476144
0.8625	High Similarity	NPC106295
0.8625	High Similarity	NPC16107
0.8625	High Similarity	NPC51957
0.8571	High Similarity	NPC7467
0.8485	Intermediate Similarity	NPC123323
0.843	Intermediate Similarity	NPC108434
0.843	Intermediate Similarity	NPC475215
0.8383	Intermediate Similarity	NPC476572
0.8375	Intermediate Similarity	NPC136860
0.8375	Intermediate Similarity	NPC476567
0.8375	Intermediate Similarity	NPC128019
0.8333	Intermediate Similarity	NPC473934
0.8263	Intermediate Similarity	NPC469817
0.8263	Intermediate Similarity	NPC276588
0.8263	Intermediate Similarity	NPC110416
0.8263	Intermediate Similarity	NPC295691
0.8263	Intermediate Similarity	NPC138487
0.8263	Intermediate Similarity	NPC41178
0.8263	Intermediate Similarity	NPC5238
0.8263	Intermediate Similarity	NPC325871
0.8263	Intermediate Similarity	NPC127674
0.8263	Intermediate Similarity	NPC249797
0.8263	Intermediate Similarity	NPC278799
0.8263	Intermediate Similarity	NPC39701
0.8263	Intermediate Similarity	NPC172765
0.8263	Intermediate Similarity	NPC54379
0.8263	Intermediate Similarity	NPC189266
0.8263	Intermediate Similarity	NPC193949
0.8263	Intermediate Similarity	NPC2413
0.8263	Intermediate Similarity	NPC204828
0.8263	Intermediate Similarity	NPC207757
0.8263	Intermediate Similarity	NPC184026
0.8263	Intermediate Similarity	NPC99659
0.8263	Intermediate Similarity	NPC216459
0.8256	Intermediate Similarity	NPC204947
0.825	Intermediate Similarity	NPC474915
0.825	Intermediate Similarity	NPC328750
0.825	Intermediate Similarity	NPC213206
0.825	Intermediate Similarity	NPC188163
0.8249	Intermediate Similarity	NPC230276
0.8249	Intermediate Similarity	NPC257269
0.8235	Intermediate Similarity	NPC79402
0.8235	Intermediate Similarity	NPC80759
0.8218	Intermediate Similarity	NPC239775
0.8218	Intermediate Similarity	NPC19520
0.8218	Intermediate Similarity	NPC149090
0.8214	Intermediate Similarity	NPC146288
0.8192	Intermediate Similarity	NPC119068
0.8192	Intermediate Similarity	NPC40496
0.8187	Intermediate Similarity	NPC314682
0.8187	Intermediate Similarity	NPC38964
0.8182	Intermediate Similarity	NPC92541
0.8176	Intermediate Similarity	NPC230956
0.8176	Intermediate Similarity	NPC205255
0.8176	Intermediate Similarity	NPC271388
0.8176	Intermediate Similarity	NPC119649
0.8176	Intermediate Similarity	NPC235143
0.8161	Intermediate Similarity	NPC168753
0.8161	Intermediate Similarity	NPC118274
0.8155	Intermediate Similarity	NPC244112
0.8155	Intermediate Similarity	NPC187022
0.8155	Intermediate Similarity	NPC80129
0.8128	Intermediate Similarity	NPC473660
0.8118	Intermediate Similarity	NPC7393
0.8118	Intermediate Similarity	NPC221864
0.8107	Intermediate Similarity	NPC234392
0.8107	Intermediate Similarity	NPC31311
0.8103	Intermediate Similarity	NPC82056
0.8084	Intermediate Similarity	NPC81733
0.8084	Intermediate Similarity	NPC326316
0.8068	Intermediate Similarity	NPC2314
0.8061	Intermediate Similarity	NPC476151
0.8061	Intermediate Similarity	NPC144863
0.8057	Intermediate Similarity	NPC75958
0.8046	Intermediate Similarity	NPC145832
0.8046	Intermediate Similarity	NPC158376
0.8046	Intermediate Similarity	NPC306555
0.8046	Intermediate Similarity	NPC81218
0.8046	Intermediate Similarity	NPC12053
0.8046	Intermediate Similarity	NPC474931
0.8046	Intermediate Similarity	NPC247389
0.8046	Intermediate Similarity	NPC117188
0.8046	Intermediate Similarity	NPC205421
0.8045	Intermediate Similarity	NPC474506
0.8045	Intermediate Similarity	NPC32413
0.8024	Intermediate Similarity	NPC220858
0.8024	Intermediate Similarity	NPC97221
0.8024	Intermediate Similarity	NPC88249
0.8024	Intermediate Similarity	NPC151895
0.8024	Intermediate Similarity	NPC192768
0.8023	Intermediate Similarity	NPC60186
0.8022	Intermediate Similarity	NPC208890
0.8012	Intermediate Similarity	NPC216816

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 NPC293093 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	238
0.1-0.2	864
0.2-0.3	1130
0.3-0.4	2383
0.4-0.5	2360
0.5-0.6	1503
0.6-0.7	552
0.7-0.8	109
0.8-0.85	3
0.85-0.9	2
0.9-0.95	2
0.95-1	4

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9812	High Similarity	NPD8099	Discontinued
0.9812	High Similarity	NPD8252	Approved
0.9812	High Similarity	NPD8251	Approved
0.9752	High Similarity	NPD8156	Discontinued
0.9401	High Similarity	NPD8053	Approved
0.9401	High Similarity	NPD8054	Approved
0.8771	High Similarity	NPD8095	Phase 1
0.8625	High Similarity	NPD4584	Approved
0.8554	High Similarity	NPD6788	Approved
0.825	Intermediate Similarity	NPD4664	Clinical (unspecified phase)
0.8192	Intermediate Similarity	NPD8453	Clinical (unspecified phase)
0.8155	Intermediate Similarity	NPD7298	Approved
0.8084	Intermediate Similarity	NPD7261	Clinical (unspecified phase)
0.7988	Intermediate Similarity	NPD4772	Phase 2
0.7988	Intermediate Similarity	NPD4773	Phase 2
0.7977	Intermediate Similarity	NPD5677	Discontinued
0.7903	Intermediate Similarity	NPD7667	Clinical (unspecified phase)
0.7895	Intermediate Similarity	NPD6818	Clinical (unspecified phase)
0.7879	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7869	Intermediate Similarity	NPD7906	Approved
0.7844	Intermediate Similarity	NPD1424	Approved
0.784	Intermediate Similarity	NPD6029	Clinical (unspecified phase)
0.784	Intermediate Similarity	NPD6028	Clinical (unspecified phase)
0.779	Intermediate Similarity	NPD7549	Discontinued
0.7784	Intermediate Similarity	NPD6071	Discontinued
0.7751	Intermediate Similarity	NPD6030	Approved
0.7751	Intermediate Similarity	NPD6031	Approved
0.7725	Intermediate Similarity	NPD7124	Phase 2
0.7684	Intermediate Similarity	NPD3051	Approved
0.767	Intermediate Similarity	NPD7201	Clinical (unspecified phase)
0.7661	Intermediate Similarity	NPD4017	Approved
0.7657	Intermediate Similarity	NPD7833	Phase 2
0.7657	Intermediate Similarity	NPD7831	Phase 2
0.7657	Intermediate Similarity	NPD7832	Clinical (unspecified phase)
0.7647	Intermediate Similarity	NPD3641	Approved
0.7647	Intermediate Similarity	NPD3640	Phase 3
0.7647	Intermediate Similarity	NPD3639	Approved
0.7627	Intermediate Similarity	NPD6107	Approved
0.7627	Intermediate Similarity	NPD7802	Discontinued
0.7598	Intermediate Similarity	NPD4481	Phase 3
0.7557	Intermediate Similarity	NPD4055	Discovery
0.7554	Intermediate Similarity	NPD7313	Approved
0.7554	Intermediate Similarity	NPD7312	Approved
0.7554	Intermediate Similarity	NPD7311	Approved
0.7554	Intermediate Similarity	NPD7310	Approved
0.7543	Intermediate Similarity	NPD2560	Approved
0.7543	Intermediate Similarity	NPD2563	Approved
0.7542	Intermediate Similarity	NPD2970	Approved
0.7542	Intermediate Similarity	NPD2969	Approved
0.7531	Intermediate Similarity	NPD4474	Approved
0.7531	Intermediate Similarity	NPD4475	Approved
0.7529	Intermediate Similarity	NPD7447	Phase 1
0.7527	Intermediate Similarity	NPD4663	Approved
0.7514	Intermediate Similarity	NPD7309	Approved
0.75	Intermediate Similarity	NPD6748	Discontinued
0.7487	Intermediate Similarity	NPD6621	Clinical (unspecified phase)
0.7474	Intermediate Similarity	NPD5006	Approved
0.7474	Intermediate Similarity	NPD5005	Approved
0.7471	Intermediate Similarity	NPD7598	Phase 2
0.7469	Intermediate Similarity	NPD5718	Phase 2
0.7459	Intermediate Similarity	NPD4577	Approved
0.7459	Intermediate Similarity	NPD4578	Approved
0.7455	Intermediate Similarity	NPD2200	Suspended
0.7453	Intermediate Similarity	NPD5752	Clinical (unspecified phase)
0.7414	Intermediate Similarity	NPD4678	Approved
0.7414	Intermediate Similarity	NPD4675	Approved
0.7403	Intermediate Similarity	NPD27	Approved
0.7403	Intermediate Similarity	NPD2489	Approved
0.7396	Intermediate Similarity	NPD7466	Approved
0.7391	Intermediate Similarity	NPD6996	Clinical (unspecified phase)
0.7381	Intermediate Similarity	NPD7045	Clinical (unspecified phase)
0.7377	Intermediate Similarity	NPD5313	Approved
0.7377	Intermediate Similarity	NPD5312	Approved
0.7368	Intermediate Similarity	NPD7212	Phase 2
0.7368	Intermediate Similarity	NPD7213	Phase 3
0.7368	Intermediate Similarity	NPD3124	Discontinued
0.7356	Intermediate Similarity	NPD8158	Clinical (unspecified phase)
0.7326	Intermediate Similarity	NPD1754	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD2968	Approved
0.7273	Intermediate Similarity	NPD2971	Approved
0.7268	Intermediate Similarity	NPD4420	Approved
0.7263	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7257	Intermediate Similarity	NPD4005	Discontinued
0.7251	Intermediate Similarity	NPD5241	Discontinued
0.7246	Intermediate Similarity	NPD6895	Approved
0.7246	Intermediate Similarity	NPD6111	Discontinued
0.7246	Intermediate Similarity	NPD6896	Approved
0.7232	Intermediate Similarity	NPD3383	Approved
0.7232	Intermediate Similarity	NPD3382	Approved
0.7232	Intermediate Similarity	NPD3384	Approved
0.7216	Intermediate Similarity	NPD2974	Approved
0.7216	Intermediate Similarity	NPD2975	Approved
0.7216	Intermediate Similarity	NPD2973	Approved
0.7209	Intermediate Similarity	NPD6783	Clinical (unspecified phase)
0.7207	Intermediate Similarity	NPD4581	Clinical (unspecified phase)
0.7198	Intermediate Similarity	NPD4166	Phase 2
0.7198	Intermediate Similarity	NPD4010	Discontinued
0.7195	Intermediate Similarity	NPD2669	Clinical (unspecified phase)
0.7193	Intermediate Similarity	NPD3977	Clinical (unspecified phase)
0.7191	Intermediate Similarity	NPD5773	Approved
0.7191	Intermediate Similarity	NPD4585	Approved
0.7191	Intermediate Similarity	NPD5772	Approved
0.7184	Intermediate Similarity	NPD6090	Discontinued
0.716	Intermediate Similarity	NPD4098	Discontinued
0.7151	Intermediate Similarity	NPD5084	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD2122	Discontinued
0.7135	Intermediate Similarity	NPD5177	Phase 3
0.7126	Intermediate Similarity	NPD4123	Phase 3
0.712	Intermediate Similarity	NPD2898	Approved
0.712	Intermediate Similarity	NPD7291	Discontinued
0.7107	Intermediate Similarity	NPD4580	Approved
0.7093	Intermediate Similarity	NPD6658	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD3647	Clinical (unspecified phase)
0.7081	Intermediate Similarity	NPD5602	Clinical (unspecified phase)
0.7072	Intermediate Similarity	NPD8153	Approved
0.7072	Intermediate Similarity	NPD8152	Approved
0.7071	Intermediate Similarity	NPD3452	Approved
0.7071	Intermediate Similarity	NPD3450	Approved
0.7071	Intermediate Similarity	NPD2493	Approved
0.7071	Intermediate Similarity	NPD2494	Approved
0.7069	Intermediate Similarity	NPD2420	Approved
0.7069	Intermediate Similarity	NPD2421	Approved
0.7065	Intermediate Similarity	NPD5242	Approved
0.7053	Intermediate Similarity	NPD6851	Approved
0.7053	Intermediate Similarity	NPD6853	Approved
0.7048	Intermediate Similarity	NPD6812	Clinical (unspecified phase)
0.7045	Intermediate Similarity	NPD5976	Discontinued
0.7039	Intermediate Similarity	NPD7945	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD7132	Clinical (unspecified phase)
0.7021	Intermediate Similarity	NPD6297	Approved
0.7	Intermediate Similarity	NPD6997	Phase 2
0.6994	Remote Similarity	NPD7258	Clinical (unspecified phase)
0.6983	Remote Similarity	NPD7110	Phase 1
0.6983	Remote Similarity	NPD5089	Approved
0.6983	Remote Similarity	NPD5090	Approved
0.6983	Remote Similarity	NPD7109	Clinical (unspecified phase)
0.6983	Remote Similarity	NPD6072	Discontinued
0.6965	Remote Similarity	NPD4582	Approved
0.6965	Remote Similarity	NPD4583	Approved
0.6964	Remote Similarity	NPD3110	Approved
0.6964	Remote Similarity	NPD3109	Approved
0.6963	Remote Similarity	NPD6618	Phase 2
0.6959	Remote Similarity	NPD2490	Approved
0.6959	Remote Similarity	NPD2488	Approved
0.6957	Remote Similarity	NPD7047	Phase 3
0.6954	Remote Similarity	NPD3692	Discontinued
0.6944	Remote Similarity	NPD5720	Discontinued
0.6936	Remote Similarity	NPD4162	Approved
0.6936	Remote Similarity	NPD4236	Phase 3
0.6936	Remote Similarity	NPD4237	Approved
0.6935	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6915	Remote Similarity	NPD6042	Phase 2
0.6915	Remote Similarity	NPD4004	Approved
0.6915	Remote Similarity	NPD4002	Approved
0.6915	Remote Similarity	NPD42	Phase 2
0.6914	Remote Similarity	NPD3845	Phase 1
0.691	Remote Similarity	NPD4210	Discontinued
0.6906	Remote Similarity	NPD7046	Clinical (unspecified phase)
0.6898	Remote Similarity	NPD5938	Phase 3
0.6889	Remote Similarity	NPD6385	Approved
0.6889	Remote Similarity	NPD6386	Approved
0.6888	Remote Similarity	NPD7125	Discontinued
0.6882	Remote Similarity	NPD6687	Approved
0.6882	Remote Similarity	NPD6688	Approved
0.6875	Remote Similarity	NPD7837	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD5297	Approved
0.6872	Remote Similarity	NPD3808	Clinical (unspecified phase)
0.6872	Remote Similarity	NPD6523	Clinical (unspecified phase)
0.6868	Remote Similarity	NPD5978	Approved
0.6868	Remote Similarity	NPD5977	Approved
0.6866	Remote Similarity	NPD7590	Clinical (unspecified phase)
0.6864	Remote Similarity	NPD2238	Phase 2
0.6862	Remote Similarity	NPD4498	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD5160	Discontinued
0.6857	Remote Similarity	NPD2677	Approved
0.6854	Remote Similarity	NPD6662	Clinical (unspecified phase)
0.6832	Remote Similarity	NPD6382	Discontinued
0.6826	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6826	Remote Similarity	NPD4908	Phase 1
0.6822	Remote Similarity	NPD7223	Discontinued
0.6822	Remote Similarity	NPD7224	Discontinued
0.6818	Remote Similarity	NPD6666	Approved
0.6818	Remote Similarity	NPD6667	Approved
0.6813	Remote Similarity	NPD6668	Clinical (unspecified phase)
0.6809	Remote Similarity	NPD3489	Phase 3
0.6807	Remote Similarity	NPD7905	Discontinued
0.6805	Remote Similarity	NPD7477	Discontinued
0.68	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.68	Remote Similarity	NPD5754	Discontinued
0.6798	Remote Similarity	NPD7526	Approved
0.6798	Remote Similarity	NPD7527	Clinical (unspecified phase)
0.6798	Remote Similarity	NPD52	Approved
0.6793	Remote Similarity	NPD8005	Clinical (unspecified phase)
0.6791	Remote Similarity	NPD8051	Clinical (unspecified phase)
0.6789	Remote Similarity	NPD6625	Approved
0.6786	Remote Similarity	NPD5525	Clinical (unspecified phase)
0.6784	Remote Similarity	NPD7034	Discontinued
0.678	Remote Similarity	NPD1774	Approved
0.6778	Remote Similarity	NPD6357	Discontinued

Bioactivity similarity: Similar Natural Products in NPASS

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

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

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data