Compound Detail
CHEMBL419751
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CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](CC(=O)NO)Cc1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL419751 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CHAFUQVXOKHDCA-APWZRJJASA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
429.5
MW (Da)
0.93
ALogP
6
HBA
5
HBD
137.0
PSA (Ų)
0.28
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.35
IC50 1 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil collagenase CHEMBL4588 | Ki | 9.35 | 9.35 | 0.5 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 8.49 | 8.49 | 3.2 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 8.37 | 8.37 | 4.3 | 1 |
| Interstitial collagenase CHEMBL332 | Ki | 7.97 | 7.97 | 10.7 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.48 | 6.48 | 332.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil collagenase | Ki | = | 0.45 | nM | 9.35 | Inhibition of matrix metalloprotease-8 | 11585439 |
| Matrix metalloproteinase-9 | Ki | = | 3.2 | nM | 8.49 | Inhibition of human matrix metalloprotease-9 | 11585439 |
| 72 kDa type IV collagenase | Ki | = | 4.3 | nM | 8.37 | Inhibition of matrix metalloprotease-2 | 11585439 |
| Interstitial collagenase | Ki | = | 10.7 | nM | 7.97 | Inhibition of matrix metalloprotease-1 | 11585439 |
| Unchecked | IC50 | = | 332.0 | nM | 6.48 | Inhibition of aggrecanase | 11585439 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11585439 | 10.1021/jm015533c | Unchecked | 1 |
| 11585439 | 10.1021/jm015533c | Neutrophil collagenase | 1 |
| 11585439 | 10.1021/jm015533c | Interstitial collagenase | 1 |
| 11585439 | 10.1021/jm015533c | 72 kDa type IV collagenase | 1 |
| 11585439 | 10.1021/jm015533c | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine