Compound Detail

CHEMBL428069

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CN(Cc1cc(Cl)ccc1C#N)C1CCN(CCc2ccccc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL428069
Phase	Preclinical
Structure Type	MOL
InChI Key	MMGXDAVKLOGDHY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

367.9

MW (Da)

4.35

ALogP

HBA

HBD

30.3

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nitric oxide synthase 1 CHEMBL3568	IC50	6.82	6.82	150.0	1
Nitric oxide synthase 3 CHEMBL4803	IC50	6.66	6.66	220.0	1
Nitric oxide synthase, inducible CHEMBL4481	IC50	6.52	6.0	300.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nitric oxide synthase 1	IC50	=	150.0	nM	6.82	Inhibition of human nNOS expressed in insect SF9 cells after 1 hr	18024030
Nitric oxide synthase 3	IC50	=	220.0	nM	6.66	Inhibition of human eNOS expressed in insect SF9 cells after 1 hr	18024030
Nitric oxide synthase, inducible	IC50	=	300.0	nM	6.52	Inhibition of human iNOS expressed in human DLD1 cells after 1 hr	18024030
Nitric oxide synthase, inducible	IC50	=	3300.0	nM	5.48	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