Compound Detail

CHEMBL258310

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CCN1CCC(N(C)Cc2cc(Cl)ccc2C#N)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL258310
Phase	Preclinical
Structure Type	MOL
InChI Key	NAWINJQHBDRTRT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

291.8

MW (Da)

3.13

ALogP

HBA

HBD

30.3

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nitric oxide synthase 1 CHEMBL3568	IC50	6.43	6.43	370.0	1
Nitric oxide synthase, inducible CHEMBL4481	IC50	6.43	5.89	370.0	2
Nitric oxide synthase 3 CHEMBL4803	IC50	6.35	6.35	450.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nitric oxide synthase, inducible	IC50	=	370.0	nM	6.43	Inhibition of human iNOS expressed in human DLD1 cells after 1 hr	18024030
Nitric oxide synthase 1	IC50	=	370.0	nM	6.43	Inhibition of human nNOS expressed in insect SF9 cells after 1 hr	18024030
Nitric oxide synthase 3	IC50	=	450.0	nM	6.35	Inhibition of human eNOS expressed in insect SF9 cells after 1 hr	18024030
Nitric oxide synthase, inducible	IC50	=	4500.0	nM	5.35	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