Compound Detail

CHEMBL91634

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COC(=O)CCCOc1ccc2nc3nc(O)n(C)c3cc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL91634
Phase	Preclinical
Structure Type	MOL
InChI Key	MNUCPNWZRLQCDI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

315.3

MW (Da)

2.16

ALogP

HBA

HBD

86.5

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.6

IC50 2 meas. best 5.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Oryctolagus cuniculus CHEMBL374	EC50	6.6	6.6	250.0	1
P2Y purinoceptor 12 CHEMBL2001	EC50	5.72	5.72	1900.0	1
Phosphodiesterase 3 CHEMBL2094125	IC50	5.16	5.16	7000.0	1
cGMP-dependent 3',5'-cyclic phosphodiesterase CHEMBL2652	IC50	4.0	4.0	100000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Oryctolagus cuniculus	EC50	=	250.0	nM	6.6	Inhibition of platelet aggregation using collagen as activating agent in rabbit ...	1321910
P2Y purinoceptor 12	EC50	=	1900.0	nM	5.72	Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activati...	1321910
Phosphodiesterase 3	IC50	=	7000.0	nM	5.16	Inhibition of human platelet PDE by inhibiting cyclic Adenosine monophosphate (c...	1321910
cGMP-dependent 3',5'-cyclic phosphodiesterase	IC50	=	100000.0	nM	4.0	Inhibition of human platelet PDE by inhibiting cyclic Guanosine monophosphate (c...	1321910

PubMed	DOI	Target Context	# Activities
1321910	10.1021/jm00092a019	P2Y purinoceptor 12	2
1321910	10.1021/jm00092a019	Phosphodiesterase 3	1
1321910	10.1021/jm00092a019	cGMP-dependent 3',5'-cyclic phosphodiesterase	1
1321910	10.1021/jm00092a019	Oryctolagus cuniculus	1

Data from ChEMBL 36 via Core Engine