Compound Detail

CHEMBL98208

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Cc1cc2[nH]c3nc(O)nc-3cc2c(C)c1Br

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL98208
Phase	Preclinical
Structure Type	MOL
InChI Key	YEBXOZQMALFMCP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

292.1

MW (Da)

3.15

ALogP

HBA

HBD

61.8

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 5.5

IC50 2 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphodiesterase 3 CHEMBL2094125	IC50	8.3	8.3	5.0	1
Oryctolagus cuniculus CHEMBL374	EC50	5.5	5.49	3200.0	2
Unchecked CHEMBL612545	IC50	5.22	5.22	6000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphodiesterase 3	IC50	=	5.0	nM	8.3	Inhibition of hydrolysis of c-AMP phosphodiesterase in human platelets	1654430
Oryctolagus cuniculus	EC50	=	3200.0	nM	5.5	Inhibition of platelet aggregation induced by collagen in rabbit platelet rich p...	1654430
Oryctolagus cuniculus	EC50	=	3300.0	nM	5.48	Inhibition of platelet aggregation induced by ADP in rabbit platelet rich plasma	1654430
Unchecked	IC50	=	6000.0	nM	5.22	Inhibition cGMP hydrolysis by human platelet phosphodiesterase	1654430

PubMed	DOI	Target Context	# Activities
1654430	10.1021/jm00113a033	Oryctolagus cuniculus	2
1654430	10.1021/jm00113a033	Phosphodiesterase 3	1
1654430	10.1021/jm00113a033	Unchecked	1
1654430	10.1021/jm00113a033	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine