Compound Detail
CHEMBL288843
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CC#CCOc1ccc(S(=O)(=O)N2C[C@@H](O)[C@H]3OC(C)(C)O[C@@H]3[C@@H]2C(=O)NO)cc1
Basic Information
| ChEMBL ID | CHEMBL288843 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RFJSQAZBRWXDMS-QBPKDAKJSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
440.5
MW (Da)
-0.15
ALogP
8
HBA
3
HBD
134.6
PSA (Ų)
0.33
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | Ki | 8.73 | 8.73 | 1.9 | 1 |
| Stromelysin-1 CHEMBL283 | Ki | 7.24 | 7.24 | 58.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 6.93 | 6.93 | 118.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 | Ki | = | 1.85 | nM | 8.73 | Inhibition of recombinant human TNF-alpha converting enzyme | 15006405 |
| Stromelysin-1 | Ki | = | 58.05 | nM | 7.24 | Inhibition of recombinant human matrix metalloprotease-3 | 15006405 |
| Matrix metalloproteinase-9 | Ki | = | 118.37 | nM | 6.93 | Inhibition of recombinant human matrix metalloprotease-9 | 15006405 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15006405 | 10.1016/j.bmcl.2003.12.091 | Interstitial collagenase | 1 |
| 15006405 | 10.1016/j.bmcl.2003.12.091 | Stromelysin-1 | 1 |
| 15006405 | 10.1016/j.bmcl.2003.12.091 | Matrix metalloproteinase-9 | 1 |
| 15006405 | 10.1016/j.bmcl.2003.12.091 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
Data from ChEMBL 36 via Core Engine