Compound Detail

CHEMBL313609

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O=C(O)CCCOc1ccc2c(c1)CN1CC(=O)NC1=N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL313609
Phase	Preclinical
Structure Type	MOL
InChI Key	OIZMRPRXMAYUAZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

289.3

MW (Da)

0.86

ALogP

HBA

HBD

91.2

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 5.46

IC50 2 meas. best 7.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphodiesterase 3 CHEMBL2094125	IC50	7.4	6.975	40.0	2
Oryctolagus cuniculus CHEMBL374	EC50	5.46	5.46	3460.0	1
P2Y purinoceptor 12 CHEMBL2001	EC50	5.16	5.16	6910.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphodiesterase 3	IC50	=	40.0	nM	7.4	Inhibition of human platelet PDE by inhibiting cyclic Adenosine monophosphate (c...	1321910
Phosphodiesterase 3	IC50	=	280.0	nM	6.55	In vivo inhibition of cyclic AMP phosphodiesterase from human platelets	3027339
Oryctolagus cuniculus	EC50	=	3460.0	nM	5.46	Inhibition of platelet aggregation using collagen as activating agent in rabbit ...	1321910
P2Y purinoceptor 12	EC50	=	6910.0	nM	5.16	Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activati...	1321910

PubMed	DOI	Target Context	# Activities
3027339	10.1021/jm00385a012	Phosphodiesterase; PDE3 & PDE4	2
3027339	10.1021/jm00385a012	Homo sapiens	2
1321910	10.1021/jm00092a019	P2Y purinoceptor 12	2
3027339	10.1021/jm00385a012	Phosphodiesterase 3	1
1321910	10.1021/jm00092a019	Phosphodiesterase 3	1
1321910	10.1021/jm00092a019	Oryctolagus cuniculus	1
1321910	10.1021/jm00092a019	cGMP-dependent 3',5'-cyclic phosphodiesterase	1

Data from ChEMBL 36 via Core Engine