Compound Detail

CHEMBL420618

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CN(C(=O)CCCOc1ccc2nc3c(cc2c1)nc(O)n3C)C1CCCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL420618
Phase	Preclinical
Structure Type	MOL
InChI Key	FQYLSTKWQMFOBG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

396.5

MW (Da)

3.78

ALogP

HBA

HBD

80.5

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 6.89

IC50 1 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphodiesterase 3 CHEMBL2094125	IC50	7.0	7.0	100.0	1
Oryctolagus cuniculus CHEMBL374	EC50	6.89	6.89	130.0	1
P2Y purinoceptor 12 CHEMBL2001	EC50	6.28	5.38	520.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphodiesterase 3	IC50	=	100.0	nM	7.0	Inhibition of human platelet PDE by inhibiting cyclic Adenosine monophosphate (c...	1321910
Oryctolagus cuniculus	EC50	=	130.0	nM	6.89	Inhibition of platelet aggregation using collagen as activating agent in rabbit ...	1321910
P2Y purinoceptor 12	EC50	=	520.0	nM	6.28	Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activati...	1321910
P2Y purinoceptor 12	EC50	=	33000.0	nM	4.48	Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activati...	1321910

PubMed	DOI	Target Context	# Activities
1321910	10.1021/jm00092a019	P2Y purinoceptor 12	2
1321910	10.1021/jm00092a019	Rattus norvegicus	2
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