Compound Detail

CHEMBL1945914

Enter ChEMBL ID:

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

CCCc1nccn1CC(=O)c1ccc([N+](=O)[O-])cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1945914
Phase	Preclinical
Structure Type	MOL
InChI Key	STOXYEOEBXPVBA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

273.3

MW (Da)

2.63

ALogP

HBA

HBD

78.0

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 4.42

Ki 2 meas. best 4.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.42	4.42	38000.0	1
Nitric oxide synthase 1 CHEMBL3048	Ki	4.4	4.4	40000.0	1
Nitric oxide synthase 3 CHEMBL2643	Ki	4.35	4.35	45000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	38000.0	nM	4.42	Antioxidant activity assessed as NADH oxidation-induced superoxide radical scave...	22280820
Nitric oxide synthase 1	Ki	=	40000.0	nM	4.4	Inhibition of rat recombinant nNOS expressed in baculovirus-infected Sf9 cells a...	22280820
Nitric oxide synthase 3	Ki	=	45000.0	nM	4.35	Inhibition of C57BL/6 mouse eNOS assessed as conversion of oxyhemoglobin to meth...	22280820

PubMed	DOI	Target Context	# Activities
22280820	10.1016/j.ejmech.2012.01.002	NON-PROTEIN TARGET	5
22280820	10.1016/j.ejmech.2012.01.002	Radical scavenging activity	5
22280820	10.1016/j.ejmech.2012.01.002	Plasma	4
22280820	10.1016/j.ejmech.2012.01.002	Nitric oxide synthase, inducible	1
22280820	10.1016/j.ejmech.2012.01.002	Nitric oxide synthase 3	1
22280820	10.1016/j.ejmech.2012.01.002	Nitric oxide synthase 1	1

Data from ChEMBL 36 via Core Engine