Compound Detail

CHEMBL428248

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CC(C)N(Cc1cc(Cl)ccc1C#N)C1CCNCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL428248
Phase	Preclinical
Structure Type	MOL
InChI Key	AGMDTTZXAPEAGG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

291.8

MW (Da)

3.17

ALogP

HBA

HBD

39.1

PSA (Å²)

0.93

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nitric oxide synthase, inducible CHEMBL4481	IC50	7.5	6.96	32.0	2
Nitric oxide synthase 1 CHEMBL3568	IC50	6.72	6.72	190.0	1
Nitric oxide synthase 3 CHEMBL4803	IC50	6.24	6.24	570.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nitric oxide synthase, inducible	IC50	=	32.0	nM	7.5	Inhibition of human iNOS expressed in human DLD1 cells after 1 hr	18024030
Nitric oxide synthase 1	IC50	=	190.0	nM	6.72	Inhibition of human nNOS expressed in insect SF9 cells after 1 hr	18024030
Nitric oxide synthase, inducible	IC50	=	380.0	nM	6.42	Inhibition of cytokine-induced iNOS activity in human DLD1 cells after 24 hrs	18024030
Nitric oxide synthase 3	IC50	=	570.0	nM	6.24	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