Compound Detail

CHEMBL2364580

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CCCCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2364580
Phase	Preclinical
Structure Type	MOL
InChI Key	VVIHCMASBGERAP-QYVSTXNMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

595.4

MW (Da)

0.26

ALogP

HBA

HBD

279.1

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 6.1

IC50 2 meas. best 5.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Ectonucleoside triphosphate diphosphohydrolase 1 CHEMBL5722	Ki	6.1	6.1	800.0	1
Ectonucleoside triphosphate diphosphohydrolase 1 CHEMBL5722	IC50	5.25	5.25	5600.0	1
Ectonucleoside triphosphate diphosphohydrolase 1 CHEMBL2766	Ki	5.0	5.0	10000.0	1
GTP:AMP phosphotransferase AK3, mitochondrial CHEMBL4799	Ki	4.22	4.22	60000.0	1
Adenylate kinase 2, mitochondrial CHEMBL2376	Ki	4.12	4.12	75000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Ectonucleoside triphosphate diphosphohydrolase 1	Ki	=	800.0	nM	6.1	Inhibition of human CD39 using ATP as substrate preincubated for 3 mins followed...	32786396
Ectonucleoside triphosphate diphosphohydrolase 1	IC50	=	5600.0	nM	5.25	Inhibition of human CD39 using ATP as substrate preincubated for 3 mins followed...	32786396
Ectonucleoside triphosphate diphosphohydrolase 1	Ki	=	10000.0	nM	5.0	Tested for inhibition of Nucleoside Triphosphate Diphosphohydrolase (NTPDase) fr...	10841802
GTP:AMP phosphotransferase AK3, mitochondrial	Ki	=	60000.0	nM	4.22	Competitive inhibition of Sprague-Dawley rat liver adenylate kinase 3 by Linewea...	231655
Adenylate kinase 2, mitochondrial	Ki	=	75000.0	nM	4.12	Competitive inhibition of Sprague-Dawley rat liver adenylate kinase 2 by Linewea...	231655

PubMed	DOI	Target Context	# Activities
32786396	10.1021/acs.jmedchem.0c01044	Ectonucleoside triphosphate diphosphohydrolase 1	2
10841802	10.1021/jm000020b	Ectonucleoside triphosphate diphosphohydrolase 1	1
231655	10.1021/jm00198a018	Adenylate kinase 2, mitochondrial	1
231655	10.1021/jm00198a018	GTP:AMP phosphotransferase AK3, mitochondrial	1
231655	10.1021/jm00198a018	Adenylate kinase isoenzyme 1	1

Data from ChEMBL 36 via Core Engine