Compound Detail

CHEMBL98604

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Oc1nc2cc3ccccc3[nH]c-2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL98604
Phase	Preclinical
Structure Type	MOL
InChI Key	BINWKEIURMBREF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

185.2

MW (Da)

1.77

ALogP

HBA

HBD

61.8

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 5.35

IC50 2 meas. best 6.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphodiesterase 3 CHEMBL2094125	IC50	6.3	6.3	500.0	1
Oryctolagus cuniculus CHEMBL374	EC50	5.35	4.935	4500.0	2
cGMP-dependent 3',5'-cyclic phosphodiesterase CHEMBL2652	IC50	4.1	4.1	80000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphodiesterase 3	IC50	=	500.0	nM	6.3	Inhibition of hydrolysis of c-AMP phosphodiesterase in human platelets	1654430
Oryctolagus cuniculus	EC50	=	4500.0	nM	5.35	Inhibition of platelet aggregation induced by collagen in rabbit platelet rich p...	1654430
Oryctolagus cuniculus	EC50	=	30000.0	nM	4.52	Inhibition of platelet aggregation induced by ADP in rabbit platelet rich plasma	1654430
cGMP-dependent 3',5'-cyclic phosphodiesterase	IC50	=	80000.0	nM	4.1	Inhibition of 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	cGMP-dependent 3',5'-cyclic phosphodiesterase	1
1654430	10.1021/jm00113a033	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine