Compound Detail
CHEMBL48256
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CNC(=O)[C@@H]1CCCCNC(=O)CC[C@H](C(=O)O)N[C@@H](CCc2ccc(-c3ccccc3)cc2)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL48256 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DOXXSEYJDIFFAY-KMDXXIMOSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
508.6
MW (Da)
2.01
ALogP
5
HBA
5
HBD
136.6
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil collagenase CHEMBL4588 | Ki | 8.05 | 8.05 | 9.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 6.6 | 6.6 | 249.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 6.54 | 6.54 | 288.0 | 1 |
| Interstitial collagenase CHEMBL332 | Ki | 5.84 | 5.84 | 1448.0 | 1 |
| Stromelysin-1 CHEMBL283 | Ki | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil collagenase | Ki | = | 9.0 | nM | 8.05 | Inhibition of Matrix metalloprotease-8 | 9599226 |
| 72 kDa type IV collagenase | Ki | = | 249.0 | nM | 6.6 | Inhibition of Matrix metalloprotease-2 | 9599226 |
| Matrix metalloproteinase-9 | Ki | = | 288.0 | nM | 6.54 | Inhibition of Matrix metalloprotease-9 | 9599226 |
| Interstitial collagenase | Ki | = | 1448.0 | nM | 5.84 | Inhibition of Matrix metalloprotease-1 | 9599226 |
| Stromelysin-1 | Ki | = | 2400.0 | nM | 5.62 | 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