Compound Detail

CHEMBL420671

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CCOC(=O)N1CCC(Nc2cc(C)ccn2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL420671
Phase	Preclinical
Structure Type	MOL
InChI Key	LNRMJBWADUSJTA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

263.3

MW (Da)

2.42

ALogP

HBA

HBD

54.5

PSA (Å²)

0.91

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 14 meas. best 6.46

Kd 1 meas. best 6.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nitric oxide synthase, inducible CHEMBL4481	IC50	6.46	6.1443	350.0	7
Nitric oxide synthase, inducible CHEMBL4481	Kd	6.4	6.4	400.0	1
Nitric oxide synthase 1 CHEMBL3568	IC50	4.7	4.6933	20000.0	3
Nitric oxide synthase 3 CHEMBL4803	IC50	4.3	4.26	50000.0	3
Unchecked CHEMBL612545	IC50	4.25	4.25	56000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nitric oxide synthase, inducible	IC50	=	350.0	nM	6.46	In vitro inhibition of human Inducible nitric oxide synthase.	15163211
Nitric oxide synthase, inducible	IC50	=	350.0	nM	6.46	Inhibition of human iNOS	18849972
Nitric oxide synthase, inducible	IC50	=	350.0	nM	6.46	Inhibition of wild type human iNOS expressed in Escherichia coli BL21(DE3) using...	23123728
Nitric oxide synthase, inducible	IC50	=	350.0	nM	6.46	Inhibition of human iNOS	36063653
Nitric oxide synthase, inducible	Kd	=	400.0	nM	6.4	Binding affinity to wild type human iNOSox	18849972
Nitric oxide synthase, inducible	IC50	=	1000.0	nM	6.0	Inhibition of human iNOSox Q263A mutant	18849972
Nitric oxide synthase, inducible	IC50	=	2000.0	nM	5.7	Inhibition of human iNOSox Q263N mutant	18849972
Nitric oxide synthase, inducible	IC50	=	3400.0	nM	5.47	Inhibition of human iNOSox Y347F Y373F mutant	18849972
Nitric oxide synthase 1	IC50	=	20000.0	nM	4.7	Inhibition of human nNOS	18849972
Nitric oxide synthase 1	IC50	=	20000.0	nM	4.7	Inhibition of human nNOS	36063653
Nitric oxide synthase 1	IC50	=	21000.0	nM	4.68	In vitro inhibition of human neuronal nitric oxide synthase.	15163211
Nitric oxide synthase 3	IC50	=	50000.0	nM	4.3	In vitro inhibition of human endothelial nitric oxide synthase.	15163211
Unchecked	IC50	=	56000.0	nM	4.25	Inhibition of human eNOSox Q246A mutant	18849972
Nitric oxide synthase 3	IC50	=	58000.0	nM	4.24	Inhibition of human eNOS	18849972
Nitric oxide synthase 3	IC50	=	58000.0	nM	4.24	Inhibition of wild type human eNOS using L-Arg as substrate incubated for 1 hr p...	23123728

PubMed	DOI	Target Context	# Activities
18849972	10.1038/nchembio.115	Nitric oxide synthase, inducible	7
18849972	10.1038/nchembio.115	Unchecked	5
15163211	10.1021/jm031035n	Nitric oxide synthase, inducible	1
15163211	10.1021/jm031035n	Nitric oxide synthase 3	1
15163211	10.1021/jm031035n	Nitric oxide synthase 1	1
18849972	10.1038/nchembio.115	Nitric oxide synthase 1	1
18849972	10.1038/nchembio.115	Nitric oxide synthase 3	1
18849972	10.1038/nchembio.115	Nitric oxide sythases; iNOS & nNOS	1
23123728	10.1016/j.ejmech.2012.10.010	Nitric oxide synthase, inducible	1
23123728	10.1016/j.ejmech.2012.10.010	Nitric oxide synthase 3	1
36063653	10.1016/j.bmc.2022.116970	Nitric oxide synthase 1	1
36063653	10.1016/j.bmc.2022.116970	Nitric oxide synthase 3	1
36063653	10.1016/j.bmc.2022.116970	Nitric oxide synthase, inducible	1

Data from ChEMBL 36 via Core Engine