Compound Detail

CHEMBL1269154

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Cc1nccn1Cc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1269154
Phase	Preclinical
Structure Type	MOL
InChI Key	FBHPRUXJQNWTEW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

172.2

MW (Da)

2.24

ALogP

HBA

HBD

17.8

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.75	5.75	1800.0	1
Nitric oxide synthase 1 CHEMBL3048	IC50	5.3	5.3	5000.0	1
Nitric oxide synthase, inducible CHEMBL3464	IC50	4.3	4.3	50000.0	1
Nitric oxide synthase 3 CHEMBL4802	IC50	4.05	4.05	90000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	1800.0	nM	5.75	Selectivity ratio, ratio of IC50 for bovine eNOS to IC50 for mouse macrophage iN...	20933416
Nitric oxide synthase 1	IC50	=	5000.0	nM	5.3	Inhibition of rat brain nNOS assessed as nitric oxide mediated oxidation of oxyh...	20933416
Nitric oxide synthase, inducible	IC50	=	50000.0	nM	4.3	Inhibition of mouse macrophage iNOS assessed as nitric oxide mediated oxidation ...	20933416
Nitric oxide synthase 3	IC50	=	90000.0	nM	4.05	Inhibition of bovine eNOS assessed as nitric oxide mediated oxidation of oxyhemo...	20933416

PubMed	DOI	Target Context	# Activities
20933416	10.1016/j.bmcl.2010.09.059	Unchecked	3
20933416	10.1016/j.bmcl.2010.09.059	Nitric oxide synthase 3	1
20933416	10.1016/j.bmcl.2010.09.059	Nitric oxide synthase 1	1
20933416	10.1016/j.bmcl.2010.09.059	Nitric oxide synthase, inducible	1

Data from ChEMBL 36 via Core Engine