Compound Detail

CHEMBL1946208

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Cc1cc(C)n(CC(=O)c2ccc([N+](=O)[O-])cc2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1946208
Phase	Preclinical
Structure Type	MOL
InChI Key	BWEMHUTYCTVWNR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

259.3

MW (Da)

2.29

ALogP

HBA

HBD

78.0

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 4.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nitric oxide synthase 1 CHEMBL3048	Ki	4.19	4.19	65000.0	1
Nitric oxide synthase 3 CHEMBL2643	Ki	4.05	4.05	90000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nitric oxide synthase 1	Ki	=	65000.0	nM	4.19	Inhibition of rat recombinant nNOS expressed in baculovirus-infected Sf9 cells a...	22280820
Nitric oxide synthase 3	Ki	=	90000.0	nM	4.05	Inhibition of C57BL/6 mouse eNOS assessed as conversion of oxyhemoglobin to meth...	22280820

PubMed	DOI	Target Context	# Activities
24849271	10.1016/j.ejmech.2014.05.004	Unchecked	14
24849271	10.1016/j.ejmech.2014.05.004	Escherichia coli	2
24849271	10.1016/j.ejmech.2014.05.004	Staphylococcus aureus	2
24849271	10.1016/j.ejmech.2014.05.004	Enterococcus	2
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
24849271	10.1016/j.ejmech.2014.05.004	HCT-116	1

Data from ChEMBL 36 via Core Engine