Compound Detail

CHEMBL1529996

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O=C(Cn1nnc2ccccc21)c1ccc([N+](=O)[O-])cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1529996
Phase	Preclinical
Structure Type	MOL
InChI Key	XJLCWAVWERRVAR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

282.3

MW (Da)

2.22

ALogP

HBA

HBD

90.9

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 4.77

Ki 2 meas. best 4.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nitric oxide synthase 1 CHEMBL3048	Ki	4.9	4.9	12500.0	1
Plasma CHEMBL613424	IC50	4.77	4.77	17000.0	1
Nitric oxide synthase 3 CHEMBL2643	Ki	4.49	4.49	32500.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.07	4.07	85000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nitric oxide synthase 1	Ki	=	12500.0	nM	4.9	Inhibition of rat recombinant nNOS expressed in baculovirus-infected Sf9 cells a...	22280820
Plasma	IC50	=	17000.0	nM	4.77	Antioxidant activity in human plasma assessed as inhibition of Fe2+-induced lipi...	22280820
Nitric oxide synthase 3	Ki	=	32500.0	nM	4.49	Inhibition of C57BL/6 mouse eNOS assessed as conversion of oxyhemoglobin to meth...	22280820
NON-PROTEIN TARGET	IC50	=	85000.0	nM	4.07	Antioxidant activity assessed as NADH oxidation-induced superoxide radical scave...	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