Compound Detail
CHEMBL83368
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COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCN(C(=O)OC(C)C)CC3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL83368 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HGCZRPPCNXJXAB-UHFFFAOYSA-N |
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
490.6
MW (Da)
3.35
ALogP
6
HBA
2
HBD
122.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 9.0 | 9.0 | 1.0 | 2 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 8.82 | 8.82 | 1.5 | 2 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 7.93 | 7.93 | 11.7 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 7.38 | 7.38 | 41.8 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Matrilysin CHEMBL4073 | IC50 | 5.76 | 5.76 | 1740.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 1.0 | nM | 9.0 | In vitro inhibitory activity against matrix metalloprotease-13 | 11472202 |
| Collagenase 3 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of MMP13 | 17275314 |
| Neutrophil collagenase | IC50 | = | 1.5 | nM | 8.82 | Inhibitory activity against matrix metalloprotease-8 | 11472202 |
| Neutrophil collagenase | IC50 | = | 1.514 | nM | 8.82 | Inhibition of MMP8 | 17275314 |
| Matrix metalloproteinase-9 | IC50 | = | 11.7 | nM | 7.93 | In vitro inhibition of human matrix metalloprotease-9 | 11472202 |
| Stromelysin-1 | IC50 | = | 41.8 | nM | 7.38 | In vitro inhibitory activity against matrix metalloprotease-3 | 11472202 |
| Interstitial collagenase | IC50 | = | 1400.0 | nM | 5.85 | In vitro inhibitory activity against matrix metalloprotease-1 | 11472202 |
| Matrilysin | IC50 | = | 1740.0 | nM | 5.76 | Inhibitory activity against matrix metalloprotease-7 | 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 |
| 11472202 | 10.1021/jm015531s | No relevant target | 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