Compound Detail

CHEMBL3586657

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1cc(N)nc(CCc2cccc(N(C)CCN(C)C)c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3586657
Phase	Preclinical
Structure Type	MOL
InChI Key	NBKUQVMLECAWLM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

312.5

MW (Da)

2.76

ALogP

HBA

HBD

45.4

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 6.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nitric oxide synthase 1 CHEMBL3568	Ki	6.96	6.96	111.0	1
Nitric oxide synthase 1 CHEMBL3048	Ki	6.72	6.72	190.0	1
Nitric oxide synthase, inducible CHEMBL3464	Ki	5.26	5.26	5430.0	1
Nitric oxide synthase 3 CHEMBL4802	Ki	4.62	4.62	23700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nitric oxide synthase 1	Ki	=	111.0	nM	6.96	Inhibition of human recombinant nNOS expressed in Escherichia coli by oxyhemoglo...	26120733
Nitric oxide synthase 1	Ki	=	190.0	nM	6.72	Inhibition of rat recombinant nNOS expressed in Escherichia coli by oxyhemoglobi...	26120733
Nitric oxide synthase, inducible	Ki	=	5430.0	nM	5.26	Inhibition of mouse recombinant iNOS expressed in Escherichia coli by oxyhemoglo...	26120733
Nitric oxide synthase 3	Ki	=	23700.0	nM	4.62	Inhibition of bovine recombinant eNOS expressed in Escherichia coli by oxyhemogl...	26120733

PubMed	DOI	Target Context	# Activities
26120733	10.1021/acs.jmedchem.5b00573	Nitric oxide synthase 1	2
26120733	10.1021/acs.jmedchem.5b00573	Unchecked	2
26120733	10.1021/acs.jmedchem.5b00573	Nitric oxide synthase, inducible	1
26120733	10.1021/acs.jmedchem.5b00573	Nitric oxide synthase 3	1

Data from ChEMBL 36 via Core Engine