Compound Detail
CHEMBL70049
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CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)C
Basic Information
| ChEMBL ID | CHEMBL70049 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWIDRIAWTQJPLN-KDOFPFPSSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
402.5
MW (Da)
1.84
ALogP
4
HBA
4
HBD
114.5
PSA (Ų)
0.38
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil collagenase CHEMBL4588 | Ki | 8.07 | 8.07 | 8.5 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 7.72 | 7.72 | 19.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 7.66 | 7.66 | 22.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.55 | 6.55 | 280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil collagenase | Ki | = | 8.5 | nM | 8.07 | The compound was tested for its binding affinity towards neutrophil collagenase ... | 9457244 |
| 72 kDa type IV collagenase | Ki | = | 19.0 | nM | 7.72 | Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2) | 9457244 |
| Matrix metalloproteinase-9 | Ki | = | 22.0 | nM | 7.66 | The compound was tested for its binding affinity towards 92 kDa gelatinase (Matr... | 9457244 |
| Unchecked | Ki | = | 280.0 | nM | 6.55 | The compound was tested for its binding affinity towards stromelysin. | 9457244 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9457244 | 10.1021/jm970494j | Neutrophil collagenase | 1 |
| 9457244 | 10.1021/jm970494j | Matrix metalloproteinase-9 | 1 |
| 9457244 | 10.1021/jm970494j | 72 kDa type IV collagenase | 1 |
| 9457244 | 10.1021/jm970494j | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine