Compound Detail

CHEMBL328149

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CCOC(=O)C1CCN(C(=O)CCCOc2ccc3[nH]c4nc(O)nc-4cc3c2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL328149
Phase	Preclinical
Structure Type	MOL
InChI Key	FYTROBAKOHFNCC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

426.5

MW (Da)

2.73

ALogP

HBA

HBD

117.6

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 7.05

IC50 2 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphodiesterase 3 CHEMBL2094125	IC50	8.3	8.3	5.0	1
P2Y purinoceptor 12 CHEMBL2001	EC50	7.05	6.865	90.0	2
Oryctolagus cuniculus CHEMBL374	EC50	7.05	7.05	90.0	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
Phosphodiesterase 3	IC50	=	5.0	nM	8.3	Inhibition of human platelet PDE by inhibiting cyclic Adenosine monophosphate (c...	1321910
Oryctolagus cuniculus	EC50	=	90.0	nM	7.05	Inhibition of platelet aggregation using collagen as activating agent in rabbit ...	1321910
P2Y purinoceptor 12	EC50	=	90.0	nM	7.05	Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activati...	1321910
P2Y purinoceptor 12	EC50	=	210.0	nM	6.68	Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activati...	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
1321910	10.1021/jm00092a019	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine