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Compound Detail

CHEMBL3818373

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CNCCCc1cncc(CCc2cc(C)cc(N)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3818373
Phase Preclinical
Structure Type MOL
InChI Key YUXWMCKGSHXUGW-UHFFFAOYSA-N
6
Targets
18
Activities
2
Assay Types
1
PK Parameters
19
Publications
0
Known Names

Molecular Properties

284.4
MW (Da)
2.30
ALogP
4
HBA
2
HBD
63.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H24N4
MW 284.41
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.24

Activity Summary

Ki 16 meas. best 7.89
IC50 2 meas. best 7.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nitric oxide synthase 1
CHEMBL3568
 Ki 7.89 7.89 13.0 4
Nitric oxide synthase 3
CHEMBL1075230
 Ki 7.8 7.8 16.0 1
Nitric oxide synthase 1
CHEMBL3048
 Ki 7.8 7.8 16.0 3
Nitric oxide synthase 1
CHEMBL3568
 IC50 7.04 7.04 91.0 1
Nitric oxide synthase 1
CHEMBL3048
 IC50 6.85 6.85 142.0 1
Nitric oxide synthase, inducible
CHEMBL3464
 Ki 5.72 5.72 1894.0 3
Nitric oxide synthase 3
CHEMBL4802
 Ki 4.88 4.88 13247.0 2
Nitric oxide synthase 3
CHEMBL4803
 Ki 4.64 4.64 22895.0 3

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nitric oxide synthase 1 Ki = 13.0 nM 7.89 Inhibition of human recombinant nNOS expressed in Escherichia coli using L-argin... 27050842
Nitric oxide synthase 1 Ki = 13.0 nM 7.89 Inhibition of human neuronal NOS expressed in Escherichia coli using L-arginine ... 29091437
Nitric oxide synthase 1 Ki = 13.0 nM 7.89 Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product... -
Nitric oxide synthase 1 Ki = 13.0 nM 7.89 Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product... -
Nitric oxide synthase 1 Ki = 16.0 nM 7.8 Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginin... 27050842
Nitric oxide synthase 1 Ki = 16.0 nM 7.8 Inhibition of rat neuronal NOS expressed in Escherichia coli using L-arginine as... 29091437
Nitric oxide synthase 1 Ki = 16.0 nM 7.8 Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product... -
Nitric oxide synthase 3 Ki = 16.0 nM 7.8 Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product... -
Nitric oxide synthase 1 IC50 = 91.0 nM 7.04 Inhibition of human recombinant nNOS expressed in Escherichia coli using L-argin... 27050842
Nitric oxide synthase 1 IC50 = 142.0 nM 6.85 Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginin... 27050842
Nitric oxide synthase, inducible Ki = 1894.0 nM 5.72 Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli us... 27050842
Nitric oxide synthase, inducible Ki = 1894.0 nM 5.72 Inhibition of mouse macrophage iNOS expressed in Escherichia coli using L-argini... 29091437
Nitric oxide synthase, inducible Ki = 1894.0 nM 5.72 Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product... -
Nitric oxide synthase 3 Ki = 13247.0 nM 4.88 Inhibition of bovine recombinant eNOS expressed in Escherichia coli using L-argi... 27050842
Nitric oxide synthase 3 Ki = 13247.0 nM 4.88 Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product... -
Nitric oxide synthase 3 Ki = 22895.0 nM 4.64 Inhibition of human recombinant eNOS expressed in Escherichia coli using L-argin... 27050842
Nitric oxide synthase 3 Ki = 22895.0 nM 4.64 Inhibition of human endothelial NOS expressed in Escherichia coli using L-argini... 29091437
Nitric oxide synthase 3 Ki = 22895.0 nM 4.64 Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product... -

Literature References

PubMed DOI Target Context # Activities
27050842 10.1021/acs.jmedchem.6b00273 Unchecked 6
27050842 10.1021/acs.jmedchem.6b00273 Nitric oxide synthase 1 4
29091437 10.1021/acs.jmedchem.7b01356 Unchecked 3
27050842 10.1021/acs.jmedchem.6b00273 Liver microsome 3
29091437 10.1021/acs.jmedchem.7b01356 ADMET 2
27050842 10.1021/acs.jmedchem.6b00273 Nitric oxide synthase 3 2
29091437 10.1021/acs.jmedchem.7b01356 Nitric oxide synthase 1 2
27050842 10.1021/acs.jmedchem.6b00273 Cytochrome P450 2D6 1
29091437 10.1021/acs.jmedchem.7b01356 Nitric oxide synthase 3 1
29091437 10.1021/acs.jmedchem.7b01356 Nitric oxide synthase, inducible 1
27050842 10.1021/acs.jmedchem.6b00273 ADMET 1
27050842 10.1021/acs.jmedchem.6b00273 Molecular identity unknown 1
27050842 10.1021/acs.jmedchem.6b00273 Cytochrome P450 3A4 1
27050842 10.1021/acs.jmedchem.6b00273 Cytochrome P450 2C19 1
27050842 10.1021/acs.jmedchem.6b00273 Nitric oxide synthase, inducible 1
27050842 10.1021/acs.jmedchem.6b00273 Cytochrome P450 1A2 1
27050842 10.1021/acs.jmedchem.6b00273 Cytochrome P450 2B6 1
27050842 10.1021/acs.jmedchem.6b00273 Cytochrome P450 2C8 1
27050842 10.1021/acs.jmedchem.6b00273 Cytochrome P450 2C9 1

Data from ChEMBL 36 via Core Engine