Compound Detail

CHEMBL117783

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Cc1ncn(-c2ccc(/C=C/C3=NNC(=O)CC3C)cc2)c1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL117783
Phase	Preclinical
Structure Type	MOL
InChI Key	QDKQWKIVICWREV-RMKNXTFCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

308.4

MW (Da)

3.01

ALogP

HBA

HBD

59.3

PSA (Å²)

0.95

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Homo sapiens CHEMBL372	IC50	5.82	5.17	1500.0	2
Unchecked CHEMBL612545	IC50	4.28	4.28	53000.0	1
Phosphodiesterase 3 CHEMBL2094125	IC50	4.06	4.06	87000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Homo sapiens	IC50	=	1500.0	nM	5.82	In vitro inhibition of collagen stimulated platelet aggregation in human thrombo...	2536438
Homo sapiens	IC50	=	30000.0	nM	4.52	In vitro inhibition of ADP stimulated platelet aggregation in human thrombocyte ...	2536438
Unchecked	IC50	=	53000.0	nM	4.28	Inhibition of phosphodiesterase 3 from guinea pig cardiac tissue at 1E-7-1E-4M o...	2536438
Phosphodiesterase 3	IC50	=	87000.0	nM	4.06	Inhibition of Phosphodiesterase 3 from human platelets at 1E-7-1E-4M or 1.0E-6 t...	2536438

PubMed	DOI	Target Context	# Activities
2536438	10.1021/jm00122a011	Homo sapiens	2
2536438	10.1021/jm00122a011	Canis familiaris	1
2536438	10.1021/jm00122a011	Unchecked	1
2536438	10.1021/jm00122a011	Phosphodiesterase 3	1

Data from ChEMBL 36 via Core Engine