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Compound Detail

CHEMBL111678

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C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)s2)CS1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL111678
Phase Preclinical
Structure Type MOL
InChI Key WJWOJAKOSRCFKB-JTQLQIEISA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

443.0
MW (Da)
2.69
ALogP
7
HBA
2
HBD
100.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15ClN4O3S3
MW 442.98
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.97

Activity Summary

Ki 8 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Matrix metalloproteinase-9
CHEMBL321
 Ki 6.77 6.77 170.0 1
Neutrophil collagenase
CHEMBL4588
 Ki 6.75 6.75 180.0 1
Matrix metalloproteinase-14
CHEMBL3869
 Ki 6.7 6.6 200.0 2
Macrophage metalloelastase
CHEMBL4393
 Ki 6.62 6.62 240.0 1
Interstitial collagenase
CHEMBL332
 Ki 6.35 6.35 450.0 1
Collagenase 3
CHEMBL280
 Ki 6.33 6.33 470.0 1
72 kDa type IV collagenase
CHEMBL333
 Ki 5.73 5.73 1870.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Matrix metalloproteinase-9 Ki = 170.0 nM 6.77 In vitro inhibition of human matrix metalloprotease-9 11563922
Neutrophil collagenase Ki = 180.0 nM 6.75 Inhibitory activity against matrix metalloprotease-8 11563922
Matrix metalloproteinase-14 Ki = 200.0 nM 6.7 In vitro inhibitory activity against the ectodomain of the human matrix metallop... 11563922
Macrophage metalloelastase Ki = 240.0 nM 6.62 In Vitro inhibitory activity against the catalytic domain of the matrix metallop... 11563922
Matrix metalloproteinase-14 Ki = 320.0 nM 6.5 In vitro inhibitory activity against the catalytic domain of human matrix metall... 11563922
Interstitial collagenase Ki = 450.0 nM 6.35 In vitro inhibitory activity against the catalytic domain of the human matrix me... 11563922
Collagenase 3 Ki = 470.0 nM 6.33 In Vitro inhibitory activity against the catalytic domain of the matrix metallop... 11563922
72 kDa type IV collagenase Ki = 1870.0 nM 5.73 In vitro inhibitory activity against the catalytic domain of the human matrix me... 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