NPASS Compound

Structure

CID23870 OpenBabel06191715352D 25 26 0 0 0 0 0 0 0 0999 V2000 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 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 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 21 1 0 0 0 0 3 21 1 0 0 0 0 4 25 1 0 0 0 0 5 21 1 0 0 0 0 6 9 1 0 0 0 0 6 14 2 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 10 16 1 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 17 2 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 18 1 0 0 0 0 15 20 2 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	338.15
Volume:	366.092
LogP:	4.205
LogD:	3.726
LogS:	-4.19
# Rotatable Bonds:	6
TPSA:	66.76
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	4

MedChem Properties

QED Drug-Likeness Score:	0.463
Synthetic Accessibility Score:	2.596
Fsp3:	0.19
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected
GSK Rule:	Rejected
BMS Rule:	0
Golden Triangle Rule:	Accepted
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-4.862
MDCK Permeability:	1.8569664462120272e-05
Pgp-inhibitor:	0.954
Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.004
20% Bioavailability (F20%):	0.006
30% Bioavailability (F30%):	0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.083
Plasma Protein Binding (PPB):	100.33226013183594%
Volume Distribution (VD):	0.488
Pgp-substrate:	0.6346591114997864%

ADMET: Metabolism

CYP1A2-inhibitor:	0.933
CYP1A2-substrate:	0.866
CYP2C19-inhibitor:	0.91
CYP2C19-substrate:	0.112
CYP2C9-inhibitor:	0.864
CYP2C9-substrate:	0.95
CYP2D6-inhibitor:	0.919
CYP2D6-substrate:	0.906
CYP3A4-inhibitor:	0.826
CYP3A4-substrate:	0.38

ADMET: Excretion

Clearance (CL):	2.94
Half-life (T1/2):	0.741

ADMET: Toxicity

hERG Blockers:	0.04
Human Hepatotoxicity (H-HT):	0.109
Drug-inuced Liver Injury (DILI):	0.28
AMES Toxicity:	0.13
Rat Oral Acute Toxicity:	0.365
Maximum Recommended Daily Dose:	0.812
Skin Sensitization:	0.931
Carcinogencity:	0.604
Eye Corrosion:	0.019
Eye Irritation:	0.947
Respiratory Toxicity:	0.762

Download Data

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

Natural Product: NPC23870

Natural Product ID:	NPC23870
*Common Name:**	Licoagrochacone A
IUPAC Name:	(E)-3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
Synonyms:
Standard InCHIKey:	KAZSKMJFUPEHHW-DHZHZOJOSA-N
Standard InCHI:	InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
SMILES:	C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(cc2)O)c(cc1O)OC
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL139702
PubChem CID:	5318998
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000261] Phenylpropanoids and polyketides [CHEMONTID:0003467] Linear 1,3-diarylpropanoids [CHEMONTID:0001630] Chalcones and dihydrochalcones [CHEMONTID:0003474] Retrochalcones

*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
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	stem	n.a.	PMID[12575075]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	leaf	n.a.	PMID[12575075]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	Leaves	n.a.	n.a.	PMID[12713396]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	whole plant	n.a.	PMID[15577255]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	root	n.a.	PMID[16441081]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16675659]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	roots	n.a.	n.a.	PMID[20022509]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21123068]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21866899]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	root	n.a.	PMID[22074222]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22074222]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23325115]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	Roots	n.a.	n.a.	PMID[23541646]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	rhizome	n.a.	PMID[23867078]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	root	n.a.	PMID[23867078]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24479468]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	roots	n.a.	n.a.	PMID[24957203]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25445757]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25744461]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26841168]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28140583]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28522265]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29641206]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[30188125]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32196343]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[7381508]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO2340	Caulis spatholobi	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[HerDing]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO23019	Glycyrrhiza kansuensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO2340	Caulis spatholobi	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO277	Caulis millettiae	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO23019	Glycyrrhiza kansuensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO23019	Glycyrrhiza kansuensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10026	Mitracarpus scaber	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7786	Lentinus tigrinus	Species	Lentinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

☑ Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	NP ID	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

☑ Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Activity Type	# Activity
EC50	1
IC50	134
Kd	3
MIC	33
Others	168

Activity Type	# Activity
Cell Line	94
CELL-LINE	39
Individual Protein	92
NON-MOLECULAR	2
Organism	82
Others	30

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	IC50	=	19100.0	nM	PMID[515154]
NPT984	Cell Line	Hepatocyte		TC50	=	6.34	10'4nM	PMID[515156]
NPT493	Individual Protein	Neuraminidase	Influenza A virus	IC50	=	4.2	ug.mL-1	PMID[515158]
NPT493	Individual Protein	Neuraminidase	Influenza A virus	IC50	=	5.42	ug.mL-1	PMID[515158]
NPT344	Individual Protein	Sialidase	Clostridium perfringens	IC50	=	6.9	ug.mL-1	PMID[515158]
NPT493	Individual Protein	Neuraminidase	Influenza A virus	IC50	=	17.98	ug.mL-1	PMID[515158]
NPT493	Individual Protein	Neuraminidase	Influenza A virus	IC50	=	18.23	ug.mL-1	PMID[515158]
NPT493	Individual Protein	Neuraminidase	Influenza A virus	IC50	=	19.09	ug.mL-1	PMID[515158]
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	IC50	=	19100.0	nM	PMID[515159]
NPT83	Cell Line	MCF7	Homo sapiens	GI	=	10.0	%	PMID[515168]
NPT660	Cell Line	SW480	Homo sapiens	GI	=	7.0	%	PMID[515168]
NPT65	Cell Line	HepG2	Homo sapiens	GI	=	14.0	%	PMID[515168]
NPT2615	Cell Line	HEK-293T	Homo sapiens	GI	=	4.0	%	PMID[515168]
NPT113	Cell Line	RAW264.7	Mus musculus	Inhibition	=	39.0	%	PMID[515168]
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	Inhibition	=	18.0	%	PMID[515168]
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	FC	=	4.07	n.a.	PMID[515169]
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Activity	>	60.0	%	PMID[515169]
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	Inhibition	=	14.5	%	PMID[515170]
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	FC	=	4.1	n.a.	PMID[515170]
NPT113	Cell Line	RAW264.7	Mus musculus	Inhibition	=	14.2	%	PMID[515170]
NPT65	Cell Line	HepG2	Homo sapiens	Inhibition	=	57.9	%	PMID[515170]
NPT81	Cell Line	A549	Homo sapiens	Inhibition	=	17.8	%	PMID[515170]
NPT83	Cell Line	MCF7	Homo sapiens	Inhibition	=	55.9	%	PMID[515170]
NPT660	Cell Line	SW480	Homo sapiens	Inhibition	=	13.6	%	PMID[515170]
NPT113	Cell Line	RAW264.7	Mus musculus	FC	=	0.8	n.a.	PMID[515170]
NPT1166	Individual Protein	Angiotensin-converting enzyme	Homo sapiens	Inhibition	=	110.83	%	PMID[515171]
NPT2451	Cell Line	NCI-H28	Homo sapiens	IC50	=	30000.0	nM	PMID[515176]
NPT2138	Cell Line	MSTO-211H	Homo sapiens	IC50	=	26000.0	nM	PMID[515176]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	=	22000.0	nM	PMID[515176]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	22000.0	nM	PMID[515176]
NPT1374	Cell Line	WI-38	Homo sapiens	IC50	=	90200.0	nM	PMID[515176]
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	48500.0	nM	PMID[515176]
NPT2245	Cell Line	SiHa	Homo sapiens	IC50	=	42200.0	nM	PMID[515176]
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	IC50	=	19100.0	nM	PMID[515178]
NPT453	Cell Line	HT-1080	Homo sapiens	IC50	=	10750.0	nM	PMID[515179]
NPT1535	Cell Line	U-87 MG	Homo sapiens	IC50	>	50000.0	nM	PMID[515179]
NPT453	Cell Line	HT-1080	Homo sapiens	Activity	=	35.93	%	PMID[515179]
NPT453	Cell Line	HT-1080	Homo sapiens	Activity	=	43.13	%	PMID[515179]
NPT453	Cell Line	HT-1080	Homo sapiens	Activity	=	20.94	%	PMID[515179]
NPT453	Cell Line	HT-1080	Homo sapiens	Activity	=	21.99	%	PMID[515179]
NPT453	Cell Line	HT-1080	Homo sapiens	Activity	=	45.83	%	PMID[515179]
NPT453	Cell Line	HT-1080	Homo sapiens	Activity	=	24.18	%	PMID[515179]
NPT453	Cell Line	HT-1080	Homo sapiens	Activity	=	24.76	%	PMID[515179]
NPT453	Cell Line	HT-1080	Homo sapiens	Activity	=	41.29	%	PMID[515179]
NPT453	Cell Line	HT-1080	Homo sapiens	Activity	=	33.95	%	PMID[515179]
NPT453	Cell Line	HT-1080	Homo sapiens	Activity	=	80.5	%	PMID[515179]
NPT453	Cell Line	HT-1080	Homo sapiens	Activity	=	1.26	%	PMID[515179]
NPT453	Cell Line	HT-1080	Homo sapiens	Activity	=	15.2	%	PMID[515179]
NPT453	Cell Line	HT-1080	Homo sapiens	Activity	=	3.13	%	PMID[515179]
NPT453	Cell Line	HT-1080	Homo sapiens	Activity	=	64.1	%	PMID[515179]
NPT453	Cell Line	HT-1080	Homo sapiens	Activity	=	4.97	%	PMID[515179]
NPT453	Cell Line	HT-1080	Homo sapiens	Activity	=	26.6	%	PMID[515179]
NPT453	Cell Line	HT-1080	Homo sapiens	Activity	=	4.4	%	PMID[515179]
NPT453	Cell Line	HT-1080	Homo sapiens	Activity	=	42.0	%	PMID[515179]
NPT453	Cell Line	HT-1080	Homo sapiens	Activity	=	0.82	%	PMID[515179]
NPT453	Cell Line	HT-1080	Homo sapiens	Activity	=	54.4	%	PMID[515179]
NPT453	Cell Line	HT-1080	Homo sapiens	Activity	=	2.79	%	PMID[515179]
NPT453	Cell Line	HT-1080	Homo sapiens	Inhibition	>	50.0	%	PMID[515179]
NPT1385	Individual Protein	Histone-lysine N-methyltransferase SETD7	Homo sapiens	Inhibition	=	39.0	%	PMID[515181]
NPT1385	Individual Protein	Histone-lysine N-methyltransferase SETD7	Homo sapiens	Inhibition	=	28.0	%	PMID[515181]
NPT1385	Individual Protein	Histone-lysine N-methyltransferase SETD7	Homo sapiens	Inhibition	=	17.0	%	PMID[515181]
NPT71	Cell Line	HEK293	Homo sapiens	IC50	=	8.67	nM	PMID[515182]
NPT71	Cell Line	HEK293	Homo sapiens	IC50	=	7.99	nM	PMID[515182]
NPT71	Cell Line	HEK293	Homo sapiens	IC50	=	8.9	nM	PMID[515182]
NPT71	Cell Line	HEK293	Homo sapiens	IC50	=	9.03	nM	PMID[515182]
NPT71	Cell Line	HEK293	Homo sapiens	FC	=	1.0	n.a.	PMID[515182]
NPT71	Cell Line	HEK293	Homo sapiens	FC	=	1.1	n.a.	PMID[515182]
NPT71	Cell Line	HEK293	Homo sapiens	FC	=	0.9	n.a.	PMID[515182]
NPT71	Cell Line	HEK293	Homo sapiens	IC50	=	0.31	nM	PMID[515182]
NPT71	Cell Line	HEK293	Homo sapiens	IC50	=	0.3	nM	PMID[515182]
NPT71	Cell Line	HEK293	Homo sapiens	IC50	=	0.28	nM	PMID[515182]
NPT71	Cell Line	HEK293	Homo sapiens	FC	=	0.7	n.a.	PMID[515182]
NPT71	Cell Line	HEK293	Homo sapiens	FC	=	0.8	n.a.	PMID[515182]
NPT1594	Individual Protein	Multidrug resistance-associated protein 1	Homo sapiens	IC50	=	53570.0	nM	PMID[515182]
NPT1594	Individual Protein	Multidrug resistance-associated protein 1	Homo sapiens	IC50	=	49260.0	nM	PMID[515182]
NPT1594	Individual Protein	Multidrug resistance-associated protein 1	Homo sapiens	IC50	=	66650.0	nM	PMID[515182]
NPT1594	Individual Protein	Multidrug resistance-associated protein 1	Homo sapiens	IC50	=	56470.0	nM	PMID[515182]
NPT1594	Individual Protein	Multidrug resistance-associated protein 1	Homo sapiens	FC	=	1.2	n.a.	PMID[515182]
NPT1594	Individual Protein	Multidrug resistance-associated protein 1	Homo sapiens	FC	=	1.3	n.a.	PMID[515182]
NPT1594	Individual Protein	Multidrug resistance-associated protein 1	Homo sapiens	FC	=	1.0	n.a.	PMID[515182]
NPT1594	Individual Protein	Multidrug resistance-associated protein 1	Homo sapiens	FC	=	1.1	n.a.	PMID[515182]
NPT71	Cell Line	HEK293	Homo sapiens	IC50	=	5.11	nM	PMID[515182]
NPT71	Cell Line	HEK293	Homo sapiens	IC50	=	4.6	nM	PMID[515182]
NPT71	Cell Line	HEK293	Homo sapiens	IC50	=	4.74	nM	PMID[515182]
NPT71	Cell Line	HEK293	Homo sapiens	IC50	=	4.78	nM	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	18.75	nM	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	7.09	nM	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	7.83	nM	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	6.22	nM	PMID[515182]
NPT71	Cell Line	HEK293	Homo sapiens	IC50	=	26.83	nM	PMID[515182]
NPT71	Cell Line	HEK293	Homo sapiens	IC50	=	24.72	nM	PMID[515182]
NPT71	Cell Line	HEK293	Homo sapiens	IC50	=	25.89	nM	PMID[515182]
NPT71	Cell Line	HEK293	Homo sapiens	IC50	=	25.55	nM	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	90.05	nM	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	51.47	nM	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	44.11	nM	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	42.41	nM	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	2.2	n.a.	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	3.9	n.a.	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	4.6	n.a.	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	4.7	n.a.	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	39470.0	nM	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	6800.0	nM	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	2630.0	nM	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	1530.0	nM	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	1.9	n.a.	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	10.8	n.a.	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	28.0	n.a.	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	48.1	n.a.	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	1030.0	nM	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	610.0	nM	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	410.0	nM	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	310.0	nM	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	9.8	n.a.	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	16.6	n.a.	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	24.7	n.a.	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	32.7	n.a.	PMID[515182]
NPT397	Cell Line	NCI-H460	Homo sapiens	IC50	=	25.91	nM	PMID[515182]
NPT397	Cell Line	NCI-H460	Homo sapiens	IC50	=	19.84	nM	PMID[515182]
NPT397	Cell Line	NCI-H460	Homo sapiens	IC50	=	20.1	nM	PMID[515182]
NPT397	Cell Line	NCI-H460	Homo sapiens	IC50	=	20.34	nM	PMID[515182]
NPT397	Cell Line	NCI-H460	Homo sapiens	FC	=	0.8	n.a.	PMID[515182]
NPT397	Cell Line	NCI-H460	Homo sapiens	FC	=	1.1	n.a.	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	441.96	nM	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	86.46	nM	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	74.77	nM	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	69.86	nM	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	2.6	n.a.	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	13.4	n.a.	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	15.5	n.a.	PMID[515182]
NPT397	Cell Line	NCI-H460	Homo sapiens	IC50	=	25.54	nM	PMID[515182]
NPT397	Cell Line	NCI-H460	Homo sapiens	IC50	=	22.41	nM	PMID[515182]
NPT397	Cell Line	NCI-H460	Homo sapiens	IC50	=	21.69	nM	PMID[515182]
NPT397	Cell Line	NCI-H460	Homo sapiens	IC50	=	22.52	nM	PMID[515182]
NPT397	Cell Line	NCI-H460	Homo sapiens	FC	=	1.5	n.a.	PMID[515182]
NPT397	Cell Line	NCI-H460	Homo sapiens	FC	=	1.7	n.a.	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	366.91	nM	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	143.89	nM	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	147.56	nM	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	130.38	nM	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	3.6	n.a.	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	9.2	n.a.	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	8.9	n.a.	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	10.1	n.a.	PMID[515182]
NPT397	Cell Line	NCI-H460	Homo sapiens	IC50	=	10000.0	nM	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	EC50	=	14000.0	nM	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	Activity	=	150.0	%	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	2.7	n.a.	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	7.1	n.a.	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	6.5	n.a.	PMID[515182]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	8.1	n.a.	PMID[515182]
NPT71	Cell Line	HEK293	Homo sapiens	IC50	=	10000.0	nM	PMID[515182]
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	=	13000.0	nM	PMID[515145]
NPT27	Others	Unspecified		IC50	=	48000.0	nM	PMID[515145]
NPT841	Organism	Leishmania major	Leishmania major	Inhibition	=	96.0	%	PMID[515146]
NPT841	Organism	Leishmania major	Leishmania major	Inhibition	=	91.9	%	PMID[515146]
NPT841	Organism	Leishmania major	Leishmania major	Inhibition	=	63.9	%	PMID[515146]
NPT841	Organism	Leishmania major	Leishmania major	Inhibition	=	3.6	%	PMID[515146]
NPT27	Others	Unspecified		Inhibition	=	65.3	%	PMID[515146]
NPT27	Others	Unspecified		Inhibition	=	39.7	%	PMID[515146]
NPT27	Others	Unspecified		Inhibition	=	20.8	%	PMID[515146]
NPT27	Others	Unspecified		Inhibition	=	4.7	%	PMID[515146]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	40000.0	nM	PMID[515147]
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	MIC	=	40000.0	nM	PMID[515147]
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	MIC	=	75000.0	nM	PMID[515147]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Membrane integrity	=	0.0	%	PMID[515147]
NPT27	Others	Unspecified		Hemolysis	=	100.0	%	PMID[515147]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	2.2	ug.mL-1	PMID[515148]
NPT1822	Organism	Geobacillus stearothermophilus	Geobacillus stearothermophilus	MIC	=	2.0	ug.mL-1	PMID[515149]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	2.0	ug.mL-1	PMID[515149]
NPT1823	Organism	Bacillus coagulans	Bacillus coagulans	MIC	=	2.0	ug.mL-1	PMID[515149]
NPT1824	Organism	Clostridium sporogenes	Clostridium sporogenes	MIC	=	8.0	ug.mL-1	PMID[515149]
NPT314	Organism	Bacillus cereus	Bacillus cereus	MIC	=	3.0	ug.mL-1	PMID[515149]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	3.0	ug.mL-1	PMID[515149]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MIC	=	5.0	ug.mL-1	PMID[515149]
NPT1825	Organism	Lactobacillus plantarum	Lactobacillus plantarum	MIC	=	5.0	ug.mL-1	PMID[515149]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	=	6.0	ug.mL-1	PMID[515149]
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	MIC	=	6.0	ug.mL-1	PMID[515149]
NPT1826	Organism	Lactococcus lactis	Lactococcus lactis	MIC	=	8.0	ug.mL-1	PMID[515149]
NPT878	Organism	Streptococcus mutans	Streptococcus mutans	MIC	=	5.0	ug.mL-1	PMID[515149]
NPT451	Organism	Helicobacter pylori	Helicobacter pylori	MIC	=	25.0	ug.mL-1	PMID[515149]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	16.0	ug.mL-1	PMID[515149]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	6.25	ug.mL-1	PMID[515149]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	3.13	ug.mL-1	PMID[515149]
NPT1827	Organism	Mycobacterium bovis	Mycobacterium bovis	MIC	<=	20.0	ug.mL-1	PMID[515149]
NPT1828	Organism	Mycobacterium kansasii	Mycobacterium kansasii	MIC	<=	20.0	ug.mL-1	PMID[515149]
NPT1829	Organism	Mycobacterium xenopi	Mycobacterium xenopi	MIC	<=	20.0	ug.mL-1	PMID[515149]
NPT1830	Organism	Mycobacterium marinum	Mycobacterium marinum	MIC	<=	20.0	ug.mL-1	PMID[515149]
NPT2	Others	Unspecified		IC50	=	593000.0	nM	PMID[515149]
NPT2	Others	Unspecified		IC50	=	460000.0	nM	PMID[515149]
NPT2	Others	Unspecified		IC50	=	1519000.0	nM	PMID[515149]
NPT2	Others	Unspecified		IC50	=	1985000.0	nM	PMID[515149]
NPT2	Others	Unspecified		IC50	=	14000.0	nM	PMID[515149]
NPT2	Others	Unspecified		IC50	=	1400000.0	nM	PMID[515149]
NPT841	Organism	Leishmania major	Leishmania major	IC50	=	4000.0	nM	PMID[515149]
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	=	650.0	nM	PMID[515149]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	10300.0	nM	PMID[515150]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	<=	20.0	ug.mL-1	PMID[515149]
NPT2	Others	Unspecified		IC50	=	1200.0	nM	PMID[515151]
NPT2	Others	Unspecified		IC50	=	1400.0	nM	PMID[515151]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	6300.0	nM	PMID[515152]
NPT27	Others	Unspecified		Activity	=	19.9	%	PMID[515152]
NPT27	Others	Unspecified		Activity	=	11.6	%	PMID[515152]
NPT27	Others	Unspecified		Activity	=	47.9	%	PMID[515152]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	18400.0	nM	PMID[515152]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	100000.0	nM	PMID[515152]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	4.2	nM	PMID[515153]
NPT841	Organism	Leishmania major	Leishmania major	IC50	=	14000.0	nM	PMID[515155]
NPT2	Others	Unspecified		Selectivity Index	=	68300.0	n.a.	PMID[515156]
NPT1188	Organism	Plasmodium yoelii yoelii	Plasmodium yoelii yoelii	IC50	=	0.927	nM	PMID[515156]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	4100.0	nM	PMID[515157]
NPT1188	Organism	Plasmodium yoelii yoelii	Plasmodium yoelii yoelii	IC50	=	0.927	nM	PMID[515160]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	7.1	ug.mL-1	PMID[515161]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	17000.0	nM	PMID[515162]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1.43	ug.mL-1	PMID[515163]
NPT2	Others	Unspecified		IC50	>=	100000.0	nM	PMID[515164]
NPT2	Others	Unspecified		IC50	=	10800.0	nM	PMID[515164]
NPT633	Organism	Leishmania donovani	Leishmania donovani	Inhibition	>	65.0	%	PMID[515164]
NPT633	Organism	Leishmania donovani	Leishmania donovani	Inhibition	>	96.0	%	PMID[515164]
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	=	2700.0	nM	PMID[515165]
NPT841	Organism	Leishmania major	Leishmania major	IC50	=	2.5	ug.mL-1	PMID[515165]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1.4	ug.mL-1	PMID[515166]
NPT841	Organism	Leishmania major	Leishmania major	IC50	=	7200.0	nM	PMID[515166]
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	=	900.0	nM	PMID[515166]
NPT35	Others	n.a.		LogP	=	4.74	n.a.	PMID[515167]
NPT21742	CELL-LINE	L02	Homo sapiens	GI	=	16.0	%	PMID[515168]
NPT2	Others	Unspecified		Inhibition	=	56.0	%	PMID[515168]
NPT2	Others	Unspecified		IC50	=	13900.0	nM	PMID[515168]
NPT2	Others	Unspecified		Inhibition	=	1.0	%	PMID[515168]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	70.0	U/L	PMID[515169]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	150.0	U/L	PMID[515169]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	800.0	U/L	PMID[515169]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Cmax	=	0.09678	ug.mL-1	PMID[515169]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Tmax	=	2.5	hr	PMID[515169]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	T1/2	=	10.33	hr	PMID[515169]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AUC	=	836.7	ng.hr.mL-1	PMID[515169]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AUC	=	993.88	ng.hr.mL-1	PMID[515169]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MRT(t)	=	8.48	hr	PMID[515169]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MRT	=	14.54	hr	PMID[515169]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CLz/F	=	23.39	L/hr/kg	PMID[515169]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Vd/F	=	369.65	L.kg-1	PMID[515169]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	VRT(t)	=	40.43	hr2	PMID[515169]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	VRT	=	256.28	hr2	PMID[515169]
NPT741	Individual Protein	Tyrosinase	Homo sapiens	Inhibition	=	10.6	%	PMID[515170]
NPT2	Others	Unspecified		Inhibition	=	57.2	%	PMID[515170]
NPT2	Others	Unspecified		IC50	=	13900.0	nM	PMID[515170]
NPT841	Organism	Leishmania major	Leishmania major	IC50	=	0.5	ug.mL-1	PMID[515173]
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	=	900.0	nM	PMID[515173]
NPT633	Organism	Leishmania donovani	Leishmania donovani	Activity	>	90.0	%	PMID[515174]
NPT841	Organism	Leishmania major	Leishmania major	IC50	=	7.2	ug.mL-1	PMID[515174]
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	=	0.9	ug.mL-1	PMID[515174]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	62400.0	nM	PMID[515175]
NPT20	Organism	Candida albicans	Candida albicans	MFC	=	150.0	uM	PMID[515175]
NPT329	Organism	Trichophyton rubrum	Trichophyton rubrum	MIC	=	11520.0	nM	PMID[515175]
NPT23852	CELL-LINE	HK-2	Homo sapiens	IC50	=	88700.0	nM	PMID[515176]
NPT486	Organism	Toxoplasma gondii	Toxoplasma gondii	IC50	=	0.848	ug.mL-1	PMID[515177]
NPT2	Others	Unspecified		Ratio	=	3.0	n.a.	PMID[515179]
NPT861	Individual Protein	Isocitrate dehydrogenase [NADP] cytoplasmic	Homo sapiens	Kd	>	50000.0	nM	PMID[515179]
NPT861	Individual Protein	Isocitrate dehydrogenase [NADP] cytoplasmic	Homo sapiens	Kd	=	2810.0	nM	PMID[515179]
NPT861	Individual Protein	Isocitrate dehydrogenase [NADP] cytoplasmic	Homo sapiens	Kd	=	12810.0	nM	PMID[515179]
NPT861	Individual Protein	Isocitrate dehydrogenase [NADP] cytoplasmic	Homo sapiens	IC50	>	100000.0	nM	PMID[515179]
NPT861	Individual Protein	Isocitrate dehydrogenase [NADP] cytoplasmic	Homo sapiens	IC50	=	5176.0	nM	PMID[515179]
NPT861	Individual Protein	Isocitrate dehydrogenase [NADP] cytoplasmic	Homo sapiens	IC50	=	76870.0	nM	PMID[515179]
NPT2	Others	Unspecified		IC50	>	50000.0	nM	PMID[515179]
NPT901	Individual Protein	UDP-glucuronosyltransferase 1-1	Homo sapiens	IC50	=	970.0	nM	PMID[515180]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	94920.0	nM	PMID[515182]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	114810.0	nM	PMID[515182]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	121200.0	nM	PMID[515182]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	105410.0	nM	PMID[515182]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	FC	=	1.0	n.a.	PMID[515182]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	FC	=	0.8	n.a.	PMID[515182]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	FC	=	0.9	n.a.	PMID[515182]
NPT26840	CELL-LINE	S1	Homo sapiens	IC50	=	4.44	nM	PMID[515182]
NPT26840	CELL-LINE	S1	Homo sapiens	IC50	=	4.53	nM	PMID[515182]
NPT26840	CELL-LINE	S1	Homo sapiens	IC50	=	4.55	nM	PMID[515182]
NPT26840	CELL-LINE	S1	Homo sapiens	IC50	=	4.73	nM	PMID[515182]
NPT26840	CELL-LINE	S1	Homo sapiens	FC	=	1.1	n.a.	PMID[515182]
NPT26840	CELL-LINE	S1	Homo sapiens	FC	=	1.0	n.a.	PMID[515182]
NPT26840	CELL-LINE	S1	Homo sapiens	IC50	=	9.73	nM	PMID[515182]
NPT26840	CELL-LINE	S1	Homo sapiens	IC50	=	11.01	nM	PMID[515182]
NPT26840	CELL-LINE	S1	Homo sapiens	IC50	=	10.7	nM	PMID[515182]
NPT26840	CELL-LINE	S1	Homo sapiens	IC50	=	11.74	nM	PMID[515182]
NPT26840	CELL-LINE	S1	Homo sapiens	FC	=	0.9	n.a.	PMID[515182]
NPT26840	CELL-LINE	S1	Homo sapiens	FC	=	0.8	n.a.	PMID[515182]
NPT26840	CELL-LINE	S1	Homo sapiens	IC50	=	10000.0	nM	PMID[515182]
NPT26841	CELL-LINE	S1-M1-80	Homo sapiens	IC50	=	10000.0	nM	PMID[515182]
NPT2	Others	Unspecified		IC50	=	10000.0	nM	PMID[515182]
NPT21769	CELL-LINE	GES1	Homo sapiens	IC50	>	180000.0	nM	PMID[515182]
NPT23297	CELL-LINE	LS180	Homo sapiens	FC	=	2.0	n.a.	PMID[515182]
NPT26840	CELL-LINE	S1	Homo sapiens	Activity	=	95.4	%	PMID[515182]
NPT26840	CELL-LINE	S1	Homo sapiens	Activity	=	1.7	%	PMID[515182]
NPT26840	CELL-LINE	S1	Homo sapiens	Activity	=	2.7	%	PMID[515182]
NPT26840	CELL-LINE	S1	Homo sapiens	Activity	=	0.2	%	PMID[515182]
NPT26840	CELL-LINE	S1	Homo sapiens	Activity	=	44.1	%	PMID[515182]
NPT26840	CELL-LINE	S1	Homo sapiens	Activity	=	30.3	%	PMID[515182]
NPT26840	CELL-LINE	S1	Homo sapiens	Activity	=	22.5	%	PMID[515182]
NPT26840	CELL-LINE	S1	Homo sapiens	Activity	=	3.0	%	PMID[515182]
NPT26841	CELL-LINE	S1-M1-80	Homo sapiens	Activity	=	94.4	%	PMID[515182]
NPT26841	CELL-LINE	S1-M1-80	Homo sapiens	Activity	=	2.5	%	PMID[515182]
NPT26841	CELL-LINE	S1-M1-80	Homo sapiens	Activity	=	2.9	%	PMID[515182]
NPT26841	CELL-LINE	S1-M1-80	Homo sapiens	Activity	=	0.2	%	PMID[515182]
NPT26841	CELL-LINE	S1-M1-80	Homo sapiens	Activity	=	67.8	%	PMID[515182]
NPT26841	CELL-LINE	S1-M1-80	Homo sapiens	Activity	=	9.0	%	PMID[515182]
NPT26841	CELL-LINE	S1-M1-80	Homo sapiens	Activity	=	22.5	%	PMID[515182]
NPT26841	CELL-LINE	S1-M1-80	Homo sapiens	Activity	=	0.8	%	PMID[515182]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	20000.0	nM	PMID[515183]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	19952.62	nM	PMID[515183]

☑ 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 NPC23870 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	349
0.1-0.2	1531
0.2-0.3	3378
0.3-0.4	8988
0.4-0.5	9614
0.5-0.6	3383
0.6-0.7	6218
0.7-0.8	6549
0.8-0.85	1783
0.85-0.9	729
0.9-0.95	171
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
0.9776	High Similarity	NPC11056
0.9773	High Similarity	NPC24394
0.9695	High Similarity	NPC27643
0.9542	High Similarity	NPC164236
0.9542	High Similarity	NPC309717
0.9542	High Similarity	NPC128348
0.9542	High Similarity	NPC66384
0.9542	High Similarity	NPC112192
0.9542	High Similarity	NPC189106
0.9493	High Similarity	NPC476055
0.9481	High Similarity	NPC21350
0.9478	High Similarity	NPC477243
0.9478	High Similarity	NPC477242
0.9478	High Similarity	NPC186838
0.9478	High Similarity	NPC12165
0.9478	High Similarity	NPC1486
0.9478	High Similarity	NPC66349
0.9478	High Similarity	NPC98115
0.9478	High Similarity	NPC477244
0.9478	High Similarity	NPC274109
0.9478	High Similarity	NPC41461
0.9478	High Similarity	NPC25287
0.9478	High Similarity	NPC168105
0.9478	High Similarity	NPC249606
0.9478	High Similarity	NPC150399
0.9412	High Similarity	NPC477956
0.9412	High Similarity	NPC472366
0.9407	High Similarity	NPC153979
0.9407	High Similarity	NPC472419
0.9407	High Similarity	NPC317119
0.9403	High Similarity	NPC13575
0.9403	High Similarity	NPC131039
0.9403	High Similarity	NPC156092
0.9389	High Similarity	NPC247779
0.9343	High Similarity	NPC48624
0.9343	High Similarity	NPC219917
0.9343	High Similarity	NPC204985
0.9343	High Similarity	NPC215311
0.9343	High Similarity	NPC172250
0.9343	High Similarity	NPC144118
0.9343	High Similarity	NPC80962
0.9343	High Similarity	NPC326109
0.9343	High Similarity	NPC213659
0.9343	High Similarity	NPC259166
0.9333	High Similarity	NPC213603
0.9328	High Similarity	NPC286336
0.9328	High Similarity	NPC103842
0.9281	High Similarity	NPC11700
0.9275	High Similarity	NPC268204
0.9275	High Similarity	NPC55832
0.9275	High Similarity	NPC469404
0.9275	High Similarity	NPC26051
0.9275	High Similarity	NPC470089
0.9275	High Similarity	NPC470087
0.9275	High Similarity	NPC321980
0.9275	High Similarity	NPC52789
0.927	High Similarity	NPC470211
0.927	High Similarity	NPC295384
0.927	High Similarity	NPC283429
0.9254	High Similarity	NPC242294
0.9254	High Similarity	NPC82225
0.9254	High Similarity	NPC175098
0.9254	High Similarity	NPC337373
0.9254	High Similarity	NPC56031
0.9254	High Similarity	NPC144051
0.9254	High Similarity	NPC28753
0.9254	High Similarity	NPC18877
0.9254	High Similarity	NPC263670
0.9254	High Similarity	NPC192304
0.9254	High Similarity	NPC188646
0.9254	High Similarity	NPC139813
0.9254	High Similarity	NPC159623
0.9254	High Similarity	NPC294593
0.9254	High Similarity	NPC312318
0.9254	High Similarity	NPC204960
0.9254	High Similarity	NPC20560
0.9254	High Similarity	NPC472365
0.922	High Similarity	NPC10990
0.922	High Similarity	NPC300988
0.9214	High Similarity	NPC471473
0.9214	High Similarity	NPC471524
0.9214	High Similarity	NPC471523
0.9209	High Similarity	NPC297600
0.9203	High Similarity	NPC265178
0.9203	High Similarity	NPC253822
0.9203	High Similarity	NPC101366
0.9197	High Similarity	NPC243528
0.9197	High Similarity	NPC472368
0.9197	High Similarity	NPC251681
0.9197	High Similarity	NPC471620
0.9191	High Similarity	NPC473391
0.9191	High Similarity	NPC472364
0.9191	High Similarity	NPC472367
0.9191	High Similarity	NPC476333
0.9179	High Similarity	NPC205468
0.9179	High Similarity	NPC87231
0.9179	High Similarity	NPC129132
0.9179	High Similarity	NPC212631
0.9179	High Similarity	NPC257756
0.9149	High Similarity	NPC25844
0.9149	High Similarity	NPC477955
0.9143	High Similarity	NPC18585
0.9143	High Similarity	NPC166138
0.9143	High Similarity	NPC117836
0.9143	High Similarity	NPC301751
0.9143	High Similarity	NPC106985
0.9143	High Similarity	NPC105213
0.9143	High Similarity	NPC245482
0.9143	High Similarity	NPC51887
0.9143	High Similarity	NPC476178
0.9143	High Similarity	NPC475705
0.9137	High Similarity	NPC40118
0.9137	High Similarity	NPC49108
0.9137	High Similarity	NPC232021
0.9137	High Similarity	NPC126534
0.9137	High Similarity	NPC110969
0.9124	High Similarity	NPC162680
0.9124	High Similarity	NPC181124
0.9124	High Similarity	NPC303644
0.9124	High Similarity	NPC7013
0.9124	High Similarity	NPC116632
0.9124	High Similarity	NPC209560
0.9124	High Similarity	NPC294409
0.9104	High Similarity	NPC308037
0.9104	High Similarity	NPC475008
0.9104	High Similarity	NPC64359
0.9104	High Similarity	NPC186097
0.9104	High Similarity	NPC475009
0.9104	High Similarity	NPC262359
0.9104	High Similarity	NPC313618
0.9091	High Similarity	NPC471114
0.9078	High Similarity	NPC234629
0.9078	High Similarity	NPC311741
0.9078	High Similarity	NPC157133
0.9078	High Similarity	NPC328623
0.9078	High Similarity	NPC271288
0.9071	High Similarity	NPC148545
0.9071	High Similarity	NPC11561
0.9071	High Similarity	NPC226636
0.9071	High Similarity	NPC144499
0.9065	High Similarity	NPC159275
0.9065	High Similarity	NPC172986
0.9065	High Similarity	NPC241100
0.9065	High Similarity	NPC270883
0.9065	High Similarity	NPC261227
0.9065	High Similarity	NPC69769
0.9058	High Similarity	NPC477056
0.9058	High Similarity	NPC124269
0.9058	High Similarity	NPC12175
0.9058	High Similarity	NPC477055
0.9058	High Similarity	NPC55162
0.9058	High Similarity	NPC279668
0.9058	High Similarity	NPC278323
0.9058	High Similarity	NPC90665
0.9058	High Similarity	NPC309154
0.9044	High Similarity	NPC164136
0.9037	High Similarity	NPC215875
0.9037	High Similarity	NPC15834
0.9028	High Similarity	NPC188403
0.9028	High Similarity	NPC321896
0.9028	High Similarity	NPC476185
0.9021	High Similarity	NPC152233
0.9021	High Similarity	NPC135325
0.9021	High Similarity	NPC39195
0.9014	High Similarity	NPC316769
0.9007	High Similarity	NPC75049
0.9007	High Similarity	NPC164980
0.9007	High Similarity	NPC169591
0.9007	High Similarity	NPC175504
0.9007	High Similarity	NPC150408
0.9007	High Similarity	NPC149026
0.9007	High Similarity	NPC39329
0.9007	High Similarity	NPC143896
0.9007	High Similarity	NPC257097
0.9007	High Similarity	NPC221432
0.9007	High Similarity	NPC68104
0.9007	High Similarity	NPC310130
0.9007	High Similarity	NPC91560
0.9	High Similarity	NPC147688
0.9	High Similarity	NPC156590
0.9	High Similarity	NPC282300
0.9	High Similarity	NPC3188
0.9	High Similarity	NPC26238
0.9	High Similarity	NPC103362
0.9	High Similarity	NPC205006
0.9	High Similarity	NPC118840
0.9	High Similarity	NPC64908
0.8993	High Similarity	NPC18260
0.8993	High Similarity	NPC303633
0.8993	High Similarity	NPC55018
0.8993	High Similarity	NPC53181
0.8993	High Similarity	NPC109232
0.8993	High Similarity	NPC96565
0.8993	High Similarity	NPC220062
0.8993	High Similarity	NPC301217
0.8993	High Similarity	NPC216978
0.8993	High Similarity	NPC78913
0.8993	High Similarity	NPC217186
0.8986	High Similarity	NPC255801
0.8986	High Similarity	NPC188879

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 NPC23870 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	321
0.1-0.2	945
0.2-0.3	1405
0.3-0.4	2487
0.4-0.5	2042
0.5-0.6	1245
0.6-0.7	509
0.7-0.8	156
0.8-0.85	31
0.85-0.9	8
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9104	High Similarity	NPD1240	Approved
0.8978	High Similarity	NPD1510	Phase 2
0.8971	High Similarity	NPD1607	Approved
0.8944	High Similarity	NPD4378	Clinical (unspecified phase)
0.8681	High Similarity	NPD7410	Clinical (unspecified phase)
0.8652	High Similarity	NPD1549	Phase 2
0.8639	High Similarity	NPD4380	Phase 2
0.8582	High Similarity	NPD1552	Clinical (unspecified phase)
0.8582	High Similarity	NPD1550	Clinical (unspecified phase)
0.8561	High Similarity	NPD6651	Approved
0.8533	High Similarity	NPD8443	Clinical (unspecified phase)
0.8531	High Similarity	NPD3750	Approved
0.8511	High Similarity	NPD2796	Approved
0.8467	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8467	Intermediate Similarity	NPD7819	Suspended
0.8462	Intermediate Similarity	NPD2800	Approved
0.8462	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.8456	Intermediate Similarity	NPD7411	Suspended
0.8421	Intermediate Similarity	NPD7075	Discontinued
0.8389	Intermediate Similarity	NPD6599	Discontinued
0.838	Intermediate Similarity	NPD2935	Discontinued
0.8358	Intermediate Similarity	NPD3972	Approved
0.8344	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8276	Intermediate Similarity	NPD4628	Phase 3
0.8273	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8264	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8235	Intermediate Similarity	NPD7768	Phase 2
0.8231	Intermediate Similarity	NPD6799	Approved
0.8217	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8182	Intermediate Similarity	NPD3748	Approved
0.8158	Intermediate Similarity	NPD6801	Discontinued
0.8158	Intermediate Similarity	NPD1934	Approved
0.8125	Intermediate Similarity	NPD6099	Approved
0.8125	Intermediate Similarity	NPD6100	Approved
0.8117	Intermediate Similarity	NPD3882	Suspended
0.8108	Intermediate Similarity	NPD1511	Approved
0.8105	Intermediate Similarity	NPD2801	Approved
0.8089	Intermediate Similarity	NPD6232	Discontinued
0.8079	Intermediate Similarity	NPD7458	Discontinued
0.8065	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8056	Intermediate Similarity	NPD2799	Discontinued
0.8056	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.8054	Intermediate Similarity	NPD2532	Approved
0.8054	Intermediate Similarity	NPD2534	Approved
0.8054	Intermediate Similarity	NPD2533	Approved
0.805	Intermediate Similarity	NPD7473	Discontinued
0.8027	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.8027	Intermediate Similarity	NPD7003	Approved
0.8027	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.8025	Intermediate Similarity	NPD6959	Discontinued
0.8014	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD1551	Phase 2
0.8	Intermediate Similarity	NPD1512	Approved
0.7959	Intermediate Similarity	NPD1243	Approved
0.7949	Intermediate Similarity	NPD3749	Approved
0.7945	Intermediate Similarity	NPD2344	Approved
0.7926	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7902	Intermediate Similarity	NPD943	Approved
0.7885	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7872	Intermediate Similarity	NPD4908	Phase 1
0.7857	Intermediate Similarity	NPD2798	Approved
0.7853	Intermediate Similarity	NPD5953	Discontinued
0.7848	Intermediate Similarity	NPD5494	Approved
0.784	Intermediate Similarity	NPD5844	Phase 1
0.784	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7829	Intermediate Similarity	NPD920	Approved
0.7829	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.78	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7764	Intermediate Similarity	NPD6166	Phase 2
0.7764	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7764	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7762	Intermediate Similarity	NPD3268	Approved
0.7758	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7754	Intermediate Similarity	NPD1610	Phase 2
0.7748	Intermediate Similarity	NPD7390	Discontinued
0.7733	Intermediate Similarity	NPD2309	Approved
0.773	Intermediate Similarity	NPD7286	Phase 2
0.7721	Intermediate Similarity	NPD9545	Approved
0.7714	Intermediate Similarity	NPD1876	Approved
0.7707	Intermediate Similarity	NPD3817	Phase 2
0.7697	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7669	Intermediate Similarity	NPD3818	Discontinued
0.766	Intermediate Similarity	NPD1203	Approved
0.766	Intermediate Similarity	NPD2797	Approved
0.7639	Intermediate Similarity	NPD3764	Approved
0.7639	Intermediate Similarity	NPD2313	Discontinued
0.7626	Intermediate Similarity	NPD422	Phase 1
0.7613	Intermediate Similarity	NPD3226	Approved
0.7603	Intermediate Similarity	NPD230	Phase 1
0.76	Intermediate Similarity	NPD2654	Approved
0.7597	Intermediate Similarity	NPD5403	Approved
0.7591	Intermediate Similarity	NPD1548	Phase 1
0.759	Intermediate Similarity	NPD6559	Discontinued
0.7582	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7576	Intermediate Similarity	NPD7074	Phase 3
0.7571	Intermediate Similarity	NPD1608	Approved
0.7569	Intermediate Similarity	NPD4625	Phase 3
0.7568	Intermediate Similarity	NPD4308	Phase 3
0.7536	Intermediate Similarity	NPD1651	Approved
0.7535	Intermediate Similarity	NPD1164	Approved
0.7532	Intermediate Similarity	NPD1465	Phase 2
0.7515	Intermediate Similarity	NPD7054	Approved
0.75	Intermediate Similarity	NPD6832	Phase 2
0.7485	Intermediate Similarity	NPD3926	Phase 2
0.7484	Intermediate Similarity	NPD4288	Approved
0.7483	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.747	Intermediate Similarity	NPD7472	Approved
0.7468	Intermediate Similarity	NPD5401	Approved
0.7467	Intermediate Similarity	NPD2346	Discontinued
0.7467	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7465	Intermediate Similarity	NPD1283	Approved
0.7453	Intermediate Similarity	NPD919	Approved
0.7448	Intermediate Similarity	NPD3027	Phase 3
0.7447	Intermediate Similarity	NPD9717	Approved
0.7445	Intermediate Similarity	NPD9493	Approved
0.7425	Intermediate Similarity	NPD6797	Phase 2
0.7425	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7423	Intermediate Similarity	NPD5711	Approved
0.7423	Intermediate Similarity	NPD5710	Approved
0.7413	Intermediate Similarity	NPD1470	Approved
0.7413	Intermediate Similarity	NPD3266	Approved
0.7413	Intermediate Similarity	NPD3267	Approved
0.7405	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7403	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.74	Intermediate Similarity	NPD5408	Approved
0.74	Intermediate Similarity	NPD5404	Approved
0.74	Intermediate Similarity	NPD5406	Approved
0.74	Intermediate Similarity	NPD5405	Approved
0.7397	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7394	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7394	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7381	Intermediate Similarity	NPD7251	Discontinued
0.7376	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7376	Intermediate Similarity	NPD1201	Approved
0.7375	Intermediate Similarity	NPD5402	Approved
0.7365	Intermediate Similarity	NPD5124	Phase 1
0.7365	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7362	Intermediate Similarity	NPD1247	Approved
0.7357	Intermediate Similarity	NPD4626	Approved
0.7357	Intermediate Similarity	NPD17	Approved
0.7353	Intermediate Similarity	NPD1241	Discontinued
0.7343	Intermediate Similarity	NPD3225	Approved
0.7337	Intermediate Similarity	NPD7808	Phase 3
0.7333	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD7033	Discontinued
0.7317	Intermediate Similarity	NPD7229	Phase 3
0.7314	Intermediate Similarity	NPD4360	Phase 2
0.7314	Intermediate Similarity	NPD4363	Phase 3
0.731	Intermediate Similarity	NPD9494	Approved
0.7308	Intermediate Similarity	NPD6273	Approved
0.7297	Intermediate Similarity	NPD4307	Phase 2
0.7285	Intermediate Similarity	NPD4476	Approved
0.7285	Intermediate Similarity	NPD4477	Approved
0.7279	Intermediate Similarity	NPD1296	Phase 2
0.7278	Intermediate Similarity	NPD3658	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD4361	Phase 2
0.7273	Intermediate Similarity	NPD4749	Approved
0.7273	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7262	Intermediate Similarity	NPD1729	Discontinued
0.726	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7254	Intermediate Similarity	NPD1281	Approved
0.725	Intermediate Similarity	NPD37	Approved
0.7248	Intermediate Similarity	NPD6355	Discontinued
0.7235	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7197	Intermediate Similarity	NPD5049	Phase 3
0.7192	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7183	Intermediate Similarity	NPD3847	Discontinued
0.7181	Intermediate Similarity	NPD1613	Approved
0.7181	Intermediate Similarity	NPD4060	Phase 1
0.7181	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7176	Intermediate Similarity	NPD940	Approved
0.7176	Intermediate Similarity	NPD6104	Discontinued
0.7176	Intermediate Similarity	NPD846	Approved
0.7169	Intermediate Similarity	NPD5242	Approved
0.7164	Intermediate Similarity	NPD9265	Clinical (unspecified phase)
0.7162	Intermediate Similarity	NPD6798	Discontinued
0.7161	Intermediate Similarity	NPD2354	Approved
0.716	Intermediate Similarity	NPD2296	Approved
0.7152	Intermediate Similarity	NPD7199	Phase 2
0.7143	Intermediate Similarity	NPD7177	Discontinued
0.7143	Intermediate Similarity	NPD5536	Phase 2
0.7135	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD6234	Discontinued
0.7133	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7124	Intermediate Similarity	NPD6004	Phase 3
0.7124	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7124	Intermediate Similarity	NPD6002	Phase 3
0.7124	Intermediate Similarity	NPD6005	Phase 3
0.7124	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7124	Intermediate Similarity	NPD1471	Phase 3
0.7117	Intermediate Similarity	NPD4965	Approved
0.7117	Intermediate Similarity	NPD4966	Approved
0.7117	Intermediate Similarity	NPD4967	Phase 2
0.7113	Intermediate Similarity	NPD2932	Approved
0.7113	Intermediate Similarity	NPD3019	Approved
0.7113	Intermediate Similarity	NPD1778	Approved
0.7111	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7103	Intermediate Similarity	NPD8651	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