Compound Detail
CHEMBL152104
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CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCc2ccccc21
Basic Information
| ChEMBL ID | CHEMBL152104 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FGDQQAHGMHOQDV-WVQWTBLQSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
490.6
MW (Da)
3.56
ALogP
4
HBA
5
HBD
123.3
PSA (Ų)
0.22
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 7.0 | 6.81 | 100.0 | 2 |
| Neutrophil collagenase CHEMBL4588 | Ki | 6.89 | 6.89 | 130.0 | 1 |
| Stromelysin-1 CHEMBL283 | Ki | 6.24 | 6.24 | 580.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.24 | 6.24 | 580.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | Ki | = | 100.0 | nM | 7.0 | Inhibition of Matrix metalloprotease-2 | 11229773 |
| Matrix metalloproteinase-9 | Ki | = | 100.0 | nM | 7.0 | The compound was tested for its binding affinity towards 92 kDa gelatinase (Matr... | 9457244 |
| Neutrophil collagenase | Ki | = | 130.0 | nM | 6.89 | The compound was tested for its binding affinity towards neutrophil collagenase ... | 9457244 |
| 72 kDa type IV collagenase | Ki | = | 240.0 | nM | 6.62 | Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2) | 9457244 |
| Stromelysin-1 | Ki | = | 580.0 | nM | 6.24 | Inhibition of Matrix metalloprotease-3 | 11229773 |
| Unchecked | Ki | = | 580.0 | nM | 6.24 | The compound was tested for its binding affinity towards stromelysin. | 9457244 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11229773 | 10.1016/s0960-894x(00)00719-8 | Stromelysin-1 | 1 |
| 11229773 | 10.1016/s0960-894x(00)00719-8 | 72 kDa type IV collagenase | 1 |
| 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