Compound Detail

CHEMBL88108

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O=C(O)CN(C(=O)CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)C1CCCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL88108
Phase	Preclinical
Structure Type	MOL
InChI Key	MVXMVUXKUBBNTQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

426.5

MW (Da)

3.17

ALogP

HBA

HBD

128.6

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 6.34

IC50 1 meas. best 9.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphodiesterase 3 CHEMBL2094125	IC50	9.52	9.52	0.3	1
Oryctolagus cuniculus CHEMBL374	EC50	6.34	6.34	460.0	1
P2Y purinoceptor 12 CHEMBL2001	EC50	6.04	5.53	910.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphodiesterase 3	IC50	=	0.3	nM	9.52	Inhibition of human platelet PDE by inhibiting cyclic Adenosine monophosphate (c...	1321910
Oryctolagus cuniculus	EC50	=	460.0	nM	6.34	Inhibition of platelet aggregation using collagen as activating agent in rabbit ...	1321910
P2Y purinoceptor 12	EC50	=	910.0	nM	6.04	Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activati...	1321910
P2Y purinoceptor 12	EC50	=	9600.0	nM	5.02	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