Compound Detail
CHEMBL48786
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CNC(=O)CC[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)NC)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL48786 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WMVFFTPYCGKWCT-PCCBWWKXSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
505.6
MW (Da)
0.09
ALogP
6
HBA
6
HBD
165.7
PSA (Ų)
0.16
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 6.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil collagenase CHEMBL4588 | Ki | 6.53 | 6.53 | 293.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 6.39 | 6.39 | 404.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 5.81 | 5.81 | 1533.0 | 1 |
| Interstitial collagenase CHEMBL332 | Ki | 5.54 | 5.54 | 2860.0 | 1 |
| Stromelysin-1 CHEMBL283 | Ki | 4.85 | 4.85 | 14088.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil collagenase | Ki | = | 293.0 | nM | 6.53 | Inhibition of Matrix metalloprotease-8 | 9599226 |
| Matrix metalloproteinase-9 | Ki | = | 404.0 | nM | 6.39 | Inhibition of Matrix metalloprotease-9 | 9599226 |
| 72 kDa type IV collagenase | Ki | = | 1533.0 | nM | 5.81 | Inhibition of Matrix metalloprotease-2 | 9599226 |
| Interstitial collagenase | Ki | = | 2860.0 | nM | 5.54 | Inhibition of Matrix metalloprotease-1 | 9599226 |
| Stromelysin-1 | Ki | = | 14088.0 | nM | 4.85 | Inhibition of Matrix metalloprotease-3 | 9599226 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9599226 | 10.1021/jm970850y | Interstitial collagenase | 1 |
| 9599226 | 10.1021/jm970850y | 72 kDa type IV collagenase | 1 |
| 9599226 | 10.1021/jm970850y | Stromelysin-1 | 1 |
| 9599226 | 10.1021/jm970850y | Neutrophil collagenase | 1 |
| 9599226 | 10.1021/jm970850y | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine