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Compound Detail

CHEMBL3819046

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

Basic Information

ChEMBL ID CHEMBL3819046
Phase Preclinical
Structure Type MOL
InChI Key SHROCHYCYLADBD-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

256.4
MW (Da)
2.22
ALogP
4
HBA
1
HBD
55.0
PSA (Ų)
0.91
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H20N4
MW 256.35
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.79

Activity Summary

Ki 10 meas. best 6.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nitric oxide synthase 3
CHEMBL1075230
 Ki 6.86 6.86 139.0 1
Nitric oxide synthase 1
CHEMBL3048
 Ki 6.86 6.86 139.0 2
Nitric oxide synthase 1
CHEMBL3568
 Ki 6.37 6.37 425.0 3
Nitric oxide synthase, inducible
CHEMBL3464
 Ki 5.75 5.75 1797.0 2
Nitric oxide synthase 3
CHEMBL4803
 Ki 4.74 4.74 18271.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nitric oxide synthase 1 Ki = 139.0 nM 6.86 Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginin... 27050842
Nitric oxide synthase 1 Ki = 139.0 nM 6.86 Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product... -
Nitric oxide synthase 3 Ki = 139.0 nM 6.86 Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product... -
Nitric oxide synthase 1 Ki = 425.0 nM 6.37 Inhibition of human recombinant nNOS expressed in Escherichia coli using L-argin... 27050842
Nitric oxide synthase 1 Ki = 425.0 nM 6.37 Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product... -
Nitric oxide synthase 1 Ki = 425.0 nM 6.37 Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product... -
Nitric oxide synthase, inducible Ki = 1797.0 nM 5.75 Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli us... 27050842
Nitric oxide synthase, inducible Ki = 1797.0 nM 5.75 Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product... -
Nitric oxide synthase 3 Ki = 18271.0 nM 4.74 Inhibition of human recombinant eNOS expressed in Escherichia coli using L-argin... 27050842
Nitric oxide synthase 3 Ki = 18271.0 nM 4.74 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 3
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