Compound Detail

CHEMBL41343

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CN(C)C1CCCCC1Oc1ccc(-c2cccc(N)n2)c2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL41343
Phase	Preclinical
Structure Type	MOL
InChI Key	HAUBUNNZVAGIGM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

361.5

MW (Da)

4.74

ALogP

HBA

HBD

51.4

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nitric oxide synthase 1 CHEMBL3048	IC50	6.85	6.85	140.0	1
Nitric oxide synthase 1 CHEMBL3568	IC50	6.79	6.79	161.0	1
Nitric oxide synthase, inducible CHEMBL4481	IC50	5.63	5.63	2367.0	1
Nitric oxide synthase 3 CHEMBL4803	IC50	4.89	4.89	12953.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nitric oxide synthase 1	IC50	=	140.0	nM	6.85	In vitro inhibition of rat neuronal nitric oxide synthase	14998342
Nitric oxide synthase 1	IC50	=	161.0	nM	6.79	In vitro inhibition of human neuronal nitric oxide synthase	14998342
Nitric oxide synthase, inducible	IC50	=	2367.0	nM	5.63	In vitro inhibition of human inducible nitric oxide synthase	14998342
Nitric oxide synthase 3	IC50	=	12953.0	nM	4.89	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