Compound Detail
CHEMBL422251
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CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1
Basic Information
| ChEMBL ID | CHEMBL422251 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JOKZNFFZUNYVMR-GOSISDBHSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
465.0
MW (Da)
3.27
ALogP
6
HBA
2
HBD
100.0
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-14 CHEMBL3869 | Ki | 6.48 | 6.355 | 330.0 | 2 |
| Macrophage metalloelastase CHEMBL4393 | Ki | 6.46 | 6.46 | 346.7 | 2 |
| Interstitial collagenase CHEMBL332 | Ki | 6.26 | 6.26 | 550.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 6.07 | 6.07 | 850.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | Ki | 5.36 | 5.36 | 4370.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-14 | Ki | = | 330.0 | nM | 6.48 | In vitro inhibitory activity against the ectodomain of the human matrix metallop... | 11563922 |
| Macrophage metalloelastase | Ki | = | 350.0 | nM | 6.46 | In Vitro inhibitory activity against the catalytic domain of the matrix metallop... | 11563922 |
| Macrophage metalloelastase | Ki | = | 346.74 | nM | 6.46 | Inhibition of MMP12 | 17275314 |
| Interstitial collagenase | Ki | = | 550.0 | nM | 6.26 | In vitro inhibitory activity against the catalytic domain of the human matrix me... | 11563922 |
| Matrix metalloproteinase-14 | Ki | = | 590.0 | nM | 6.23 | In vitro inhibitory activity against the catalytic domain of human matrix metall... | 11563922 |
| 72 kDa type IV collagenase | Ki | = | 850.0 | nM | 6.07 | In vitro inhibitory activity against the catalytic domain of the human matrix me... | 11563922 |
| Neutrophil collagenase | Ki | = | 4370.0 | nM | 5.36 | Inhibitory activity against matrix metalloprotease-8 | 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 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Macrophage metalloelastase | 1 |
Data from ChEMBL 36 via Core Engine