Compound Detail

CHEMBL257008

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CCCCN1CCC(N(C)Cc2cc(Cl)ccc2C#N)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL257008
Phase	Preclinical
Structure Type	MOL
InChI Key	VPRYXFZYUOZSQO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

319.9

MW (Da)

3.91

ALogP

HBA

HBD

30.3

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nitric oxide synthase, inducible CHEMBL4481	IC50	6.47	5.945	340.0	2
Nitric oxide synthase 1 CHEMBL3568	IC50	6.38	6.38	420.0	1
Nitric oxide synthase 3 CHEMBL4803	IC50	6.17	6.17	680.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nitric oxide synthase, inducible	IC50	=	340.0	nM	6.47	Inhibition of human iNOS expressed in human DLD1 cells after 1 hr	18024030
Nitric oxide synthase 1	IC50	=	420.0	nM	6.38	Inhibition of human nNOS expressed in insect SF9 cells after 1 hr	18024030
Nitric oxide synthase 3	IC50	=	680.0	nM	6.17	Inhibition of human eNOS expressed in insect SF9 cells after 1 hr	18024030
Nitric oxide synthase, inducible	IC50	=	3800.0	nM	5.42	Inhibition of cytokine-induced iNOS activity in human DLD1 cells after 24 hrs	18024030

PubMed	DOI	Target Context	# Activities
18024030	10.1016/j.bmcl.2007.10.073	Nitric oxide synthase, inducible	2
18024030	10.1016/j.bmcl.2007.10.073	Nitric oxide synthase 3	1
18024030	10.1016/j.bmcl.2007.10.073	Nitric oxide synthase 1	1
18024030	10.1016/j.bmcl.2007.10.073	Unchecked	1
18024030	10.1016/j.bmcl.2007.10.073	Nitric oxide sythases; iNOS & nNOS	1

Data from ChEMBL 36 via Core Engine