Compound Detail
CHEMBL402745
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COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)O)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL402745 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LFOGEPKUSWRLCL-QFIPXVFZSA-N |
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
504.6
MW (Da)
3.74
ALogP
6
HBA
2
HBD
122.2
PSA (Ų)
0.59
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil collagenase CHEMBL4588 | IC50 | 8.52 | 8.52 | 3.0 | 2 |
| Collagenase 3 CHEMBL280 | IC50 | 8.16 | 8.16 | 6.9 | 2 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.14 | 8.14 | 7.2 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 7.15 | 7.15 | 71.5 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 6.46 | 6.46 | 345.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.46 | 5.46 | 3490.0 | 1 |
| Matrilysin CHEMBL4073 | IC50 | 5.07 | 5.07 | 8510.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil collagenase | IC50 | = | 3.0 | nM | 8.52 | Inhibitory activity against matrix metalloprotease-8 | 11472202 |
| Neutrophil collagenase | IC50 | = | 3.02 | nM | 8.52 | Inhibition of MMP8 | 17275314 |
| Collagenase 3 | IC50 | = | 6.9 | nM | 8.16 | In vitro inhibitory activity against matrix metalloprotease-13 | 11472202 |
| Collagenase 3 | IC50 | = | 6.918 | nM | 8.16 | Inhibition of MMP13 | 17275314 |
| 72 kDa type IV collagenase | IC50 | = | 7.2 | nM | 8.14 | In vitro inhibitory activity against matrix metalloprotease-2 | 11472202 |
| Matrix metalloproteinase-9 | IC50 | = | 71.5 | nM | 7.15 | In vitro inhibition of human matrix metalloprotease-9 | 11472202 |
| Stromelysin-1 | IC50 | = | 345.0 | nM | 6.46 | In vitro inhibitory activity against matrix metalloprotease-3 | 11472202 |
| Interstitial collagenase | IC50 | = | 3490.0 | nM | 5.46 | In vitro inhibitory activity against matrix metalloprotease-1 | 11472202 |
| Matrilysin | IC50 | = | 8510.0 | nM | 5.07 | 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 |
| 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