Compound Detail

CHEMBL43245

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CN(C)CCOc1ccc(-c2cccc(N)n2)c2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL43245
Phase	Preclinical
Structure Type	MOL
InChI Key	WPECHTREAJBIKW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

307.4

MW (Da)

3.42

ALogP

HBA

HBD

51.4

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.78

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nitric oxide synthase 1 CHEMBL3048	IC50	6.78	6.78	167.0	1
Nitric oxide synthase 1 CHEMBL3568	IC50	6.66	6.66	220.0	1
Nitric oxide synthase, inducible CHEMBL4481	IC50	5.34	5.34	4600.0	1
Nitric oxide synthase 3 CHEMBL4803	IC50	5.24	5.24	5785.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nitric oxide synthase 1	IC50	=	167.0	nM	6.78	In vitro inhibition of rat neuronal nitric oxide synthase	14998342
Nitric oxide synthase 1	IC50	=	220.0	nM	6.66	In vitro inhibition of human neuronal nitric oxide synthase	14998342
Nitric oxide synthase, inducible	IC50	=	4600.0	nM	5.34	In vitro inhibition of human inducible nitric oxide synthase	14998342
Nitric oxide synthase 3	IC50	=	5785.0	nM	5.24	In vitro inhibition of human endothelial nitric oxide synthase	14998342

PubMed	DOI	Target Context	# Activities
14998342	10.1021/jm030519g	Nitric oxide synthase 1	2
14998342	10.1021/jm030519g	Nitric oxide synthase 3	1
14998342	10.1021/jm030519g	Nitric oxide synthase, inducible	1

Data from ChEMBL 36 via Core Engine