Compound Detail

CHEMBL451541

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N#Cc1cccc2c(Br)n[nH]c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL451541
Phase	Preclinical
Structure Type	MOL
InChI Key	MRGZUAUMTMLMTE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

222.0

MW (Da)

2.20

ALogP

HBA

HBD

52.5

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nitric oxide synthase 1 CHEMBL3048	IC50	5.6	5.6	2500.0	1
Nitric oxide synthase, inducible CHEMBL3464	IC50	5.24	5.24	5700.0	1
Nitric oxide synthase 3 CHEMBL4802	IC50	4.89	4.89	13000.0	1
RAW264.7 CHEMBL612557	IC50	4.1	4.1	80000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nitric oxide synthase 1	IC50	=	2500.0	nM	5.6	Inhibition of rat brain recombinant nNOS	18502134
Nitric oxide synthase, inducible	IC50	=	5700.0	nM	5.24	Inhibition of mouse recombinant iNOS	18502134
Nitric oxide synthase 3	IC50	=	13000.0	nM	4.89	Inhibition of bovine recombinant eNOS	18502134
RAW264.7	IC50	=	80000.0	nM	4.1	Inhibition of LPS and gamma-IFN-stimulated nitrite accumulation in mouse RAW 264...	18502134

PubMed	DOI	Target Context	# Activities
18502134	10.1016/j.bmc.2008.04.056	Nitric oxide synthase 1	2
18502134	10.1016/j.bmc.2008.04.056	Nitric oxide synthase, inducible	1
18502134	10.1016/j.bmc.2008.04.056	Nitric oxide synthase 3	1
18502134	10.1016/j.bmc.2008.04.056	RAW264.7	1

Data from ChEMBL 36 via Core Engine