Compound Detail

CHEMBL431799

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CN(C(=O)CCCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)C1CCCCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL431799
Phase	Preclinical
Structure Type	MOL
InChI Key	PTEGEICPLYKICS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

410.5

MW (Da)

4.50

ALogP

HBA

HBD

91.3

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 9.0

IC50 2 meas. best 9.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphodiesterase 3 CHEMBL2094125	IC50	9.4	9.4	0.4	1
P2Y purinoceptor 12 CHEMBL2001	EC50	9.0	8.65	1.0	2
Oryctolagus cuniculus CHEMBL374	EC50	8.7	8.7	2.0	1
cGMP-dependent 3',5'-cyclic phosphodiesterase CHEMBL2652	IC50	5.3	5.3	5000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphodiesterase 3	IC50	=	0.4	nM	9.4	Inhibition of human platelet PDE by inhibiting cyclic Adenosine monophosphate (c...	1321910
P2Y purinoceptor 12	EC50	=	1.0	nM	9.0	Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activati...	1321910
Oryctolagus cuniculus	EC50	=	2.0	nM	8.7	Inhibition of platelet aggregation using collagen as activating agent in rabbit ...	1321910
P2Y purinoceptor 12	EC50	=	5.0	nM	8.3	Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activati...	1321910
cGMP-dependent 3',5'-cyclic phosphodiesterase	IC50	=	5000.0	nM	5.3	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