Compound Detail

CHEMBL313282

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Cn1c(O)nc2nc3ccc(OCCCC(=O)N4CCCCC4)cc3cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL313282
Phase	Preclinical
Structure Type	MOL
InChI Key	NEXQSNFNHKOAMU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

368.4

MW (Da)

3.00

ALogP

HBA

HBD

80.5

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 5.61

IC50 2 meas. best 5.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphodiesterase 3 CHEMBL2094125	IC50	5.7	5.7	2000.0	1
Oryctolagus cuniculus CHEMBL374	EC50	5.61	5.61	2440.0	1
P2Y purinoceptor 12 CHEMBL2001	EC50	4.96	4.96	10860.0	1
cGMP-dependent 3',5'-cyclic phosphodiesterase CHEMBL2652	IC50	4.22	4.22	60000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphodiesterase 3	IC50	=	2000.0	nM	5.7	Inhibition of human platelet PDE by inhibiting cyclic Adenosine monophosphate (c...	1321910
Oryctolagus cuniculus	EC50	=	2440.0	nM	5.61	Inhibition of platelet aggregation using collagen as activating agent in rabbit ...	1321910
P2Y purinoceptor 12	EC50	=	10860.0	nM	4.96	Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activati...	1321910
cGMP-dependent 3',5'-cyclic phosphodiesterase	IC50	=	60000.0	nM	4.22	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