Compound Detail
CHEMBL82113
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Basic Information
| ChEMBL ID | CHEMBL82113 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PYGZWPVJQNBFNS-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
492.6
MW (Da)
2.71
ALogP
7
HBA
2
HBD
131.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil collagenase CHEMBL4588 | IC50 | 7.59 | 7.59 | 25.7 | 2 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.24 | 7.24 | 58.1 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 6.85 | 6.85 | 140.0 | 2 |
| Stromelysin-1 CHEMBL283 | IC50 | 6.4 | 6.4 | 399.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 6.22 | 6.22 | 597.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil collagenase | IC50 | = | 25.8 | nM | 7.59 | Inhibitory activity against matrix metalloprotease-8 | 11472202 |
| Neutrophil collagenase | IC50 | = | 25.7 | nM | 7.59 | Inhibition of MMP8 | 17275314 |
| 72 kDa type IV collagenase | IC50 | = | 58.1 | nM | 7.24 | In vitro inhibitory activity against matrix metalloprotease-2 | 11472202 |
| Collagenase 3 | IC50 | = | 140.0 | nM | 6.85 | In vitro inhibitory activity against matrix metalloprotease-13 | 11472202 |
| Collagenase 3 | IC50 | = | 141.25 | nM | 6.85 | Inhibition of MMP13 | 17275314 |
| Stromelysin-1 | IC50 | = | 399.0 | nM | 6.4 | In vitro inhibitory activity against matrix metalloprotease-3 | 11472202 |
| Matrix metalloproteinase-9 | IC50 | = | 597.0 | nM | 6.22 | In vitro inhibition of human matrix metalloprotease-9 | 11472202 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11472202 | 10.1021/jm015531s | Interstitial collagenase | 1 |
| 11472202 | 10.1021/jm015531s | 72 kDa type IV collagenase | 1 |
| 11472202 | 10.1021/jm015531s | Stromelysin-1 | 1 |
| 11472202 | 10.1021/jm015531s | Matrilysin | 1 |
| 11472202 | 10.1021/jm015531s | Neutrophil collagenase | 1 |
| 11472202 | 10.1021/jm015531s | Matrix metalloproteinase-9 | 1 |
| 11472202 | 10.1021/jm015531s | Collagenase 3 | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Collagenase 3 | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Neutrophil collagenase | 1 |
Data from ChEMBL 36 via Core Engine