Compound Detail
CHEMBL79906
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Basic Information
| ChEMBL ID | CHEMBL79906 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QPSBVVFMTSFAJY-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
404.5
MW (Da)
2.09
ALogP
5
HBA
3
HBD
104.7
PSA (Ų)
0.65
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil collagenase CHEMBL4588 | IC50 | 7.52 | 7.52 | 30.2 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 6.58 | 6.58 | 264.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 5.75 | 5.75 | 1760.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.41 | 5.41 | 3890.0 | 1 |
| Matrilysin CHEMBL4073 | IC50 | 5.37 | 5.37 | 4240.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 5.32 | 5.32 | 4840.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil collagenase | IC50 | = | 30.2 | nM | 7.52 | Inhibitory activity against matrix metalloprotease-8 | 11472202 |
| 72 kDa type IV collagenase | IC50 | = | 53.0 | nM | 7.28 | In vitro inhibitory activity against matrix metalloprotease-2 | 11472202 |
| Collagenase 3 | IC50 | = | 264.0 | nM | 6.58 | In vitro inhibitory activity against matrix metalloprotease-13 | 11472202 |
| Matrix metalloproteinase-9 | IC50 | = | 1760.0 | nM | 5.75 | In vitro inhibition of human matrix metalloprotease-9 | 11472202 |
| Interstitial collagenase | IC50 | = | 3890.0 | nM | 5.41 | In vitro inhibitory activity against matrix metalloprotease-1 | 11472202 |
| Matrilysin | IC50 | = | 4240.0 | nM | 5.37 | Inhibitory activity against matrix metalloprotease-7 | 11472202 |
| Stromelysin-1 | IC50 | = | 4840.0 | nM | 5.32 | In vitro inhibitory activity against matrix metalloprotease-3 | 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 |
Data from ChEMBL 36 via Core Engine