Compound Detail

CHEMBL88708

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CN(C(=O)CCCCc1ccc2[nH]c3nc(O)nc-3cc2c1)C1CCCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL88708
Phase	Preclinical
Structure Type	MOL
InChI Key	OPXJIJPVHIVMBI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

380.5

MW (Da)

4.27

ALogP

HBA

HBD

82.1

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 7.58

IC50 1 meas. best 7.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Oryctolagus cuniculus CHEMBL374	EC50	7.58	7.58	26.0	1
Phosphodiesterase 3 CHEMBL2094125	IC50	7.4	7.4	40.0	1
P2Y purinoceptor 12 CHEMBL2001	EC50	6.68	6.32	210.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Oryctolagus cuniculus	EC50	=	26.0	nM	7.58	Inhibition of platelet aggregation using collagen as activating agent in rabbit ...	1321910
Phosphodiesterase 3	IC50	=	40.0	nM	7.4	Inhibition of human platelet PDE by inhibiting cyclic Adenosine monophosphate (c...	1321910
P2Y purinoceptor 12	EC50	=	210.0	nM	6.68	Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activati...	1321910
P2Y purinoceptor 12	EC50	=	1100.0	nM	5.96	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	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