Compound Detail
CHEMBL70354
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CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCCN1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL70354 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CVRRBTAXFZBMPH-KAYWLYCHSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
538.7
MW (Da)
2.78
ALogP
6
HBA
4
HBD
120.0
PSA (Ų)
0.17
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 8.44 | 8.44 | 3.6 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 8.17 | 8.17 | 6.7 | 1 |
| Neutrophil collagenase CHEMBL4588 | Ki | 8.17 | 8.17 | 6.8 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.08 | 6.08 | 840.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | Ki | = | 3.6 | nM | 8.44 | The compound was tested for its binding affinity towards 92 kDa gelatinase (Matr... | 9457244 |
| Neutrophil collagenase | Ki | = | 6.8 | nM | 8.17 | The compound was tested for its binding affinity towards neutrophil collagenase ... | 9457244 |
| 72 kDa type IV collagenase | Ki | = | 6.7 | nM | 8.17 | Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2) | 9457244 |
| Unchecked | Ki | = | 840.0 | nM | 6.08 | 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