Compound Detail

CHEMBL3586661

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CNCCN(C)c1cncc(CCc2cc(C)cc(N)n2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3586661
Phase	Preclinical
Structure Type	MOL
InChI Key	BAILAIZRWKFZJT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

299.4

MW (Da)

1.81

ALogP

HBA

HBD

67.1

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H25N5
MW	299.42
Aromatic Rings	2
Heavy Atoms	22
NP-Likeness	-0.68

Activity Summary

Ki 15 meas. best 7.77

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nitric oxide synthase 3 CHEMBL1075230	Ki	7.77	7.77	17.0	1
Nitric oxide synthase 1 CHEMBL3048	Ki	7.77	7.77	17.0	3
Nitric oxide synthase 1 CHEMBL3568	Ki	7.23	7.23	59.0	4
Nitric oxide synthase, inducible CHEMBL3464	Ki	5.67	5.67	2152.0	2
Nitric oxide synthase, inducible CHEMBL4481	Ki	5.67	5.67	2152.0	1
Nitric oxide synthase 3 CHEMBL4803	Ki	5.3	5.3	5006.0	1
Nitric oxide synthase 3 CHEMBL4802	Ki	4.89	4.89	12910.0	2
Unchecked CHEMBL612545	Ki	4.89	4.89	12910.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nitric oxide synthase 1	Ki	=	17.0	nM	7.77	Inhibition of rat recombinant nNOS expressed in Escherichia coli by oxyhemoglobi...	26120733
Nitric oxide synthase 1	Ki	=	17.0	nM	7.77	Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemog...	-
Nitric oxide synthase 1	Ki	=	17.0	nM	7.77	Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product...	-
Nitric oxide synthase 3	Ki	=	17.0	nM	7.77	Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product...	-
Nitric oxide synthase 1	Ki	=	59.0	nM	7.23	Inhibition of human recombinant nNOS expressed in Escherichia coli by oxyhemoglo...	26120733
Nitric oxide synthase 1	Ki	=	59.0	nM	7.23	Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemog...	-
Nitric oxide synthase 1	Ki	=	59.0	nM	7.23	Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product...	-
Nitric oxide synthase 1	Ki	=	59.0	nM	7.23	Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product...	-
Nitric oxide synthase, inducible	Ki	=	2152.0	nM	5.67	Inhibition of mouse recombinant iNOS expressed in Escherichia coli by oxyhemoglo...	26120733
Nitric oxide synthase, inducible	Ki	=	2152.0	nM	5.67	Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemog...	-
Nitric oxide synthase, inducible	Ki	=	2152.0	nM	5.67	Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product...	-
Nitric oxide synthase 3	Ki	=	5006.0	nM	5.3	Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product...	-
Nitric oxide synthase 3	Ki	=	12910.0	nM	4.89	Inhibition of bovine recombinant eNOS expressed in Escherichia coli by oxyhemogl...	26120733
Unchecked	Ki	=	12910.0	nM	4.89	Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemog...	-
Nitric oxide synthase 3	Ki	=	12910.0	nM	4.89	Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product...	-

Literature References

PubMed	DOI	Target Context	# Activities
26120733	10.1021/acs.jmedchem.5b00573	Nitric oxide synthase 1	2
26120733	10.1021/acs.jmedchem.5b00573	Unchecked	2
26120733	10.1021/acs.jmedchem.5b00573	Nitric oxide synthase, inducible	1
26120733	10.1021/acs.jmedchem.5b00573	Nitric oxide synthase 3	1

Data from ChEMBL 36 via Core Engine