Compound Detail

CHEMBL90804

Enter ChEMBL ID:

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

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL90804
Phase	Preclinical
Structure Type	MOL
InChI Key	QUDPEUROOLGXHA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

440.5

MW (Da)

3.26

ALogP

HBA

HBD

117.6

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 9.15

IC50 2 meas. best 9.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphodiesterase 3 CHEMBL2094125	IC50	9.3	9.3	0.5	1
P2Y purinoceptor 12 CHEMBL2001	EC50	9.15	8.685	0.7	2
Oryctolagus cuniculus CHEMBL374	EC50	8.7	8.7	2.0	1
cGMP-dependent 3',5'-cyclic phosphodiesterase CHEMBL2652	IC50	5.26	5.26	5500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphodiesterase 3	IC50	=	0.5	nM	9.3	Inhibition of human platelet PDE by inhibiting cyclic Adenosine monophosphate (c...	1321910
P2Y purinoceptor 12	EC50	=	0.7	nM	9.15	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	=	6.0	nM	8.22	Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activati...	1321910
cGMP-dependent 3',5'-cyclic phosphodiesterase	IC50	=	5500.0	nM	5.26	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