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Compound Detail

CHEMBL3818566

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Cc1cc(N)nc(CCc2cncc(CCCN(C)C)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3818566
Phase Preclinical
Structure Type MOL
InChI Key TUAXAWZDVAYXFN-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

298.4
MW (Da)
2.65
ALogP
4
HBA
1
HBD
55.0
PSA (Ų)
0.85
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 C18H26N4
MW 298.43
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.58

Activity Summary

Ki 12 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nitric oxide synthase 3
CHEMBL1075230
 Ki 7.6 7.6 25.0 1
Nitric oxide synthase 1
CHEMBL3048
 Ki 7.6 7.6 25.0 2
Nitric oxide synthase 1
CHEMBL3568
 Ki 7.43 7.43 37.0 3
Nitric oxide synthase, inducible
CHEMBL3464
 Ki 5.83 5.83 1486.0 2
Nitric oxide synthase 3
CHEMBL4802
 Ki 4.78 4.78 16637.0 2
Nitric oxide synthase 3
CHEMBL4803
 Ki 4.4 4.4 39533.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nitric oxide synthase 1 Ki = 25.0 nM 7.6 Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginin... 27050842
Nitric oxide synthase 1 Ki = 25.0 nM 7.6 Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product... -
Nitric oxide synthase 3 Ki = 25.0 nM 7.6 Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product... -
Nitric oxide synthase 1 Ki = 37.0 nM 7.43 Inhibition of human recombinant nNOS expressed in Escherichia coli using L-argin... 27050842
Nitric oxide synthase 1 Ki = 37.0 nM 7.43 Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product... -
Nitric oxide synthase 1 Ki = 37.0 nM 7.43 Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product... -
Nitric oxide synthase, inducible Ki = 1486.0 nM 5.83 Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli us... 27050842
Nitric oxide synthase, inducible Ki = 1486.0 nM 5.83 Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product... -
Nitric oxide synthase 3 Ki = 16637.0 nM 4.78 Inhibition of bovine recombinant eNOS expressed in Escherichia coli using L-argi... 27050842
Nitric oxide synthase 3 Ki = 16637.0 nM 4.78 Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product... -
Nitric oxide synthase 3 Ki = 39533.0 nM 4.4 Inhibition of human recombinant eNOS expressed in Escherichia coli using L-argin... 27050842
Nitric oxide synthase 3 Ki = 39533.0 nM 4.4 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 4
27050842 10.1021/acs.jmedchem.6b00273 Nitric oxide synthase 3 2
27050842 10.1021/acs.jmedchem.6b00273 Nitric oxide synthase 1 2
27050842 10.1021/acs.jmedchem.6b00273 Nitric oxide synthase, inducible 1

Data from ChEMBL 36 via Core Engine