Compound Detail

CHEMBL88764

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CN(C(=O)CCCCOc1ccc2nc3nc(O)n(C)c3cc2c1)C1CCCCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL88764
Phase	Preclinical
Structure Type	MOL
InChI Key	NAPKHDRXTZVUOK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

424.6

MW (Da)

4.56

ALogP

HBA

HBD

80.5

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 7.16

IC50 2 meas. best 6.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Oryctolagus cuniculus CHEMBL374	EC50	7.16	7.16	70.0	1
P2Y purinoceptor 12 CHEMBL2001	EC50	6.85	6.56	140.0	2
Phosphodiesterase 3 CHEMBL2094125	IC50	6.22	6.22	600.0	1
cGMP-dependent 3',5'-cyclic phosphodiesterase CHEMBL2652	IC50	5.0	5.0	10000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Oryctolagus cuniculus	EC50	=	70.0	nM	7.16	Inhibition of platelet aggregation using collagen as activating agent in rabbit ...	1321910
P2Y purinoceptor 12	EC50	=	140.0	nM	6.85	Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activati...	1321910
P2Y purinoceptor 12	EC50	=	540.0	nM	6.27	Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activati...	1321910
Phosphodiesterase 3	IC50	=	600.0	nM	6.22	Inhibition of human platelet PDE by inhibiting cyclic Adenosine monophosphate (c...	1321910
cGMP-dependent 3',5'-cyclic phosphodiesterase	IC50	=	10000.0	nM	5.0	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	Rattus norvegicus	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