Compound Detail
CHEMBL79267
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COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCN(C(=O)CC(C)C)CC3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL79267 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UYFGGWJRPCRSHW-UHFFFAOYSA-N |
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
488.6
MW (Da)
3.38
ALogP
5
HBA
2
HBD
113.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.49 | 8.49 | 3.2 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 8.28 | 8.28 | 5.2 | 2 |
| Collagenase 3 CHEMBL280 | IC50 | 7.86 | 7.86 | 13.8 | 2 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 6.86 | 6.86 | 137.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 6.13 | 6.13 | 739.0 | 1 |
| Matrilysin CHEMBL4073 | IC50 | 5.36 | 5.36 | 4370.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 3.2 | nM | 8.49 | In vitro inhibitory activity against matrix metalloprotease-2 | 11472202 |
| Neutrophil collagenase | IC50 | = | 5.3 | nM | 8.28 | Inhibitory activity against matrix metalloprotease-8 | 11472202 |
| Neutrophil collagenase | IC50 | = | 5.248 | nM | 8.28 | Inhibition of MMP8 | 17275314 |
| Collagenase 3 | IC50 | = | 13.9 | nM | 7.86 | In vitro inhibitory activity against matrix metalloprotease-13 | 11472202 |
| Collagenase 3 | IC50 | = | 13.8 | nM | 7.86 | Inhibition of MMP13 | 17275314 |
| Matrix metalloproteinase-9 | IC50 | = | 137.0 | nM | 6.86 | In vitro inhibition of human matrix metalloprotease-9 | 11472202 |
| Stromelysin-1 | IC50 | = | 739.0 | nM | 6.13 | In vitro inhibitory activity against matrix metalloprotease-3 | 11472202 |
| Matrilysin | IC50 | = | 4370.0 | nM | 5.36 | Inhibitory activity against matrix metalloprotease-7 | 11472202 |
| Interstitial collagenase | IC50 | = | 4900.0 | nM | 5.31 | In vitro inhibitory activity against matrix metalloprotease-1 | 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 |
| 11472202 | 10.1021/jm015531s | ADMET | 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