Compound Detail

CHEMBL4086997

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CNCCCc1cc(C#N)cc(CCc2cc(C)cc(N)n2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4086997
Phase	Preclinical
Structure Type	MOL
InChI Key	ZTTVVSIEPMOZBM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

308.4

MW (Da)

2.78

ALogP

HBA

HBD

74.7

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 6.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nitric oxide synthase 1 CHEMBL3048	Ki	6.6	6.6	252.0	1
Nitric oxide synthase 1 CHEMBL3568	Ki	6.29	6.29	516.0	1
Nitric oxide synthase, inducible CHEMBL3464	Ki	4.79	4.79	16165.0	1
Nitric oxide synthase 3 CHEMBL4803	Ki	4.38	4.38	42086.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nitric oxide synthase 1	Ki	=	252.0	nM	6.6	Inhibition of rat neuronal NOS expressed in Escherichia coli using L-arginine as...	29091437
Nitric oxide synthase 1	Ki	=	516.0	nM	6.29	Inhibition of human neuronal NOS expressed in Escherichia coli using L-arginine ...	29091437
Nitric oxide synthase, inducible	Ki	=	16165.0	nM	4.79	Inhibition of mouse macrophage iNOS expressed in Escherichia coli using L-argini...	29091437
Nitric oxide synthase 3	Ki	=	42086.0	nM	4.38	Inhibition of human endothelial NOS expressed in Escherichia coli using L-argini...	29091437

PubMed	DOI	Target Context	# Activities
29091437	10.1021/acs.jmedchem.7b01356	Unchecked	3
29091437	10.1021/acs.jmedchem.7b01356	Nitric oxide synthase 1	2
29091437	10.1021/acs.jmedchem.7b01356	Nitric oxide synthase, inducible	1
29091437	10.1021/acs.jmedchem.7b01356	Nitric oxide synthase 3	1

Data from ChEMBL 36 via Core Engine