Compound Detail

CHEMBL88877

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COC(=O)CCCOc1ccc2nc3c(cc2c1)nc(O)n3C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL88877
Phase	Preclinical
Structure Type	MOL
InChI Key	YDIXWOJNDDFCRS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

315.3

MW (Da)

2.16

ALogP

HBA

HBD

86.5

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 6.77

IC50 1 meas. best 5.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Oryctolagus cuniculus CHEMBL374	EC50	6.77	6.77	170.0	1
P2Y purinoceptor 12 CHEMBL2001	EC50	6.44	5.485	360.0	2
Phosphodiesterase 3 CHEMBL2094125	IC50	5.7	5.7	2000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Oryctolagus cuniculus	EC50	=	170.0	nM	6.77	Inhibition of platelet aggregation using collagen as activating agent in rabbit ...	1321910
P2Y purinoceptor 12	EC50	=	360.0	nM	6.44	Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activati...	1321910
Phosphodiesterase 3	IC50	=	2000.0	nM	5.7	Inhibition of human platelet PDE by inhibiting cyclic Adenosine monophosphate (c...	1321910
P2Y purinoceptor 12	EC50	=	29850.0	nM	4.53	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