Compound Detail

CHEMBL256069

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CN1CCC(N(C)Cc2cc(Cl)ccc2Br)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL256069
Phase	Preclinical
Structure Type	MOL
InChI Key	OSBBFYKVAPNQQI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

331.7

MW (Da)

3.63

ALogP

HBA

HBD

6.5

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nitric oxide synthase, inducible CHEMBL4481	IC50	6.38	6.38	420.0	1
Nitric oxide synthase 1 CHEMBL3568	IC50	6.23	6.23	590.0	1
Nitric oxide synthase 3 CHEMBL4803	IC50	6.09	6.09	820.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nitric oxide synthase, inducible	IC50	=	420.0	nM	6.38	Inhibition of human iNOS expressed in human DLD1 cells after 1 hr	18024030
Nitric oxide synthase 1	IC50	=	590.0	nM	6.23	Inhibition of human nNOS expressed in insect SF9 cells after 1 hr	18024030
Nitric oxide synthase 3	IC50	=	820.0	nM	6.09	Inhibition of human eNOS expressed in insect SF9 cells after 1 hr	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