Compound Detail
CHEMBL296761
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COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCSCc2ccc(-c3ccccc3)cc2)C(=O)NO)cc1
Basic Information
| ChEMBL ID | CHEMBL296761 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQVPRIHMNPAIMY-MHZLTWQESA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
542.7
MW (Da)
5.21
ALogP
6
HBA
2
HBD
95.9
PSA (Ų)
0.17
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 0.2 | nM | 9.7 | Inhibition of matrix metalloprotease-9 | 10397503 |
| Stromelysin-1 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of matrix metalloprotease-3 | 10397503 |
| 72 kDa type IV collagenase | IC50 | = | 30.0 | nM | 7.52 | 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 | Interstitial collagenase | 1 |
Data from ChEMBL 36 via Core Engine