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Compound Detail

CHEMBL111179

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C[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL111179
Phase Preclinical
Structure Type MOL
InChI Key GINBTQGVSPUJLE-ZDUSSCGKSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

451.0
MW (Da)
2.77
ALogP
6
HBA
2
HBD
100.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19ClN4O3S2
MW 450.97
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.72

Activity Summary

Ki 8 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Matrix metalloproteinase-9
CHEMBL321
 Ki 7.4 7.4 40.0 1
72 kDa type IV collagenase
CHEMBL333
 Ki 7.05 7.05 90.0 1
Collagenase 3
CHEMBL280
 Ki 6.92 6.92 120.0 1
Matrix metalloproteinase-14
CHEMBL3869
 Ki 6.75 6.735 180.0 2
Neutrophil collagenase
CHEMBL4588
 Ki 6.7 6.7 200.0 1
Interstitial collagenase
CHEMBL332
 Ki 6.44 6.44 360.0 1
Macrophage metalloelastase
CHEMBL4393
 Ki 6.32 6.32 480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Matrix metalloproteinase-9 Ki = 40.0 nM 7.4 In vitro inhibition of human matrix metalloprotease-9 11563922
72 kDa type IV collagenase Ki = 90.0 nM 7.05 In vitro inhibitory activity against the catalytic domain of the human matrix me... 11563922
Collagenase 3 Ki = 120.0 nM 6.92 In Vitro inhibitory activity against the catalytic domain of the matrix metallop... 11563922
Matrix metalloproteinase-14 Ki = 180.0 nM 6.75 In vitro inhibitory activity against the ectodomain of the human matrix metallop... 11563922
Matrix metalloproteinase-14 Ki = 190.0 nM 6.72 In vitro inhibitory activity against the catalytic domain of human matrix metall... 11563922
Neutrophil collagenase Ki = 200.0 nM 6.7 Inhibitory activity against matrix metalloprotease-8 11563922
Interstitial collagenase Ki = 360.0 nM 6.44 In vitro inhibitory activity against the catalytic domain of the human matrix me... 11563922
Macrophage metalloelastase Ki = 480.0 nM 6.32 In Vitro inhibitory activity against the catalytic domain of the matrix metallop... 11563922

Literature References

PubMed DOI Target Context # Activities
11563922 10.1021/jm010887p Matrix metalloproteinase-14 2
11563922 10.1021/jm010887p Interstitial collagenase 1
11563922 10.1021/jm010887p 72 kDa type IV collagenase 1
11563922 10.1021/jm010887p Neutrophil collagenase 1
11563922 10.1021/jm010887p Matrix metalloproteinase-9 1
11563922 10.1021/jm010887p Macrophage metalloelastase 1
11563922 10.1021/jm010887p Collagenase 3 1

Data from ChEMBL 36 via Core Engine