Compound Detail
CHEMBL45162
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COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCSCc2ccc(OCc3ccccc3)cc2)C(=O)NO)cc1
Basic Information
| ChEMBL ID | CHEMBL45162 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CQIQKDQFHVTTKM-NDEPHWFRSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
572.8
MW (Da)
5.12
ALogP
7
HBA
2
HBD
105.2
PSA (Ų)
0.15
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of matrix metalloprotease-9 | 10397503 |
| Collagenase 3 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of matrix metalloprotease-13 | 10397503 |
| Stromelysin-1 | IC50 | = | 29.0 | nM | 7.54 | Inhibition of matrix metalloprotease-3 | 10397503 |
| 72 kDa type IV collagenase | IC50 | = | 49.0 | nM | 7.31 | Inhibition of matrix metalloprotease-2 | 10397503 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10397503 | 10.1016/s0960-894x(99)00259-0 | 72 kDa type IV collagenase | 1 |
| 10397503 | 10.1016/s0960-894x(99)00259-0 | Stromelysin-1 | 1 |
| 10397503 | 10.1016/s0960-894x(99)00259-0 | Matrix metalloproteinase-9 | 1 |
| 10397503 | 10.1016/s0960-894x(99)00259-0 | Collagenase 3 | 1 |
| 10397503 | 10.1016/s0960-894x(99)00259-0 | Interstitial collagenase | 1 |
Data from ChEMBL 36 via Core Engine