Compound Detail
CHEMBL115082
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Basic Information
| ChEMBL ID | CHEMBL115082 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PUKQZUALFZRFQE-KKVAFCGZSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
398.4
MW (Da)
1.24
ALogP
6
HBA
4
HBD
117.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 4.66
IC50 1 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.1 | 6.1 | 790.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 4.66 | 4.66 | 22000.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 4.46 | 4.46 | 35000.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | Ki | 4.4 | 4.4 | 40000.0 | 1 |
| Interstitial collagenase CHEMBL332 | Ki | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 790.0 | nM | 6.1 | Inhibition of aggrecanase | 11585439 |
| Matrix metalloproteinase-9 | Ki | = | 22000.0 | nM | 4.66 | Inhibition of human matrix metalloprotease-9 | 11585439 |
| 72 kDa type IV collagenase | Ki | = | 35000.0 | nM | 4.46 | Inhibition of matrix metalloprotease-2 | 11585439 |
| Neutrophil collagenase | Ki | = | 40000.0 | nM | 4.4 | Inhibition of matrix metalloprotease-8 | 11585439 |
| Interstitial collagenase | Ki | = | 50000.0 | nM | 4.3 | Inhibition of matrix metalloprotease-1 | 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