Compound Detail
CHEMBL317307
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COc1ccc(S(=O)(=O)N2C[C@@H]3OC(C)(C)O[C@H]3[C@@H](OC(C)=O)[C@@H]2C(=O)NO)cc1
Basic Information
| ChEMBL ID | CHEMBL317307 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IISMJBOLNRKABL-JJXSEGSLSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
444.5
MW (Da)
0.03
ALogP
9
HBA
2
HBD
140.7
PSA (Ų)
0.37
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | Ki | 7.68 | 7.68 | 21.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 7.33 | 7.33 | 47.0 | 1 |
| Stromelysin-1 CHEMBL283 | Ki | 7.3 | 7.3 | 50.0 | 1 |
| Interstitial collagenase CHEMBL332 | Ki | 6.79 | 6.79 | 162.0 | 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 | = | 21.0 | nM | 7.68 | Inhibition of recombinant human tumor necrosis factor-alpha converting enzyme | 12873505 |
| Matrix metalloproteinase-9 | Ki | = | 47.0 | nM | 7.33 | Inhibition of recombinant human matrix metalloprotease-9 (gelatinase B) | 12873505 |
| Stromelysin-1 | Ki | = | 50.0 | nM | 7.3 | Inhibition of recombinant human matrix metalloprotease-3 | 12873505 |
| Interstitial collagenase | Ki | = | 162.0 | nM | 6.79 | Inhibition of Recombinant human matrix metalloprotease-1 | 12873505 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12873505 | 10.1016/s0960-894x(03)00531-6 | Interstitial collagenase | 1 |
| 12873505 | 10.1016/s0960-894x(03)00531-6 | Stromelysin-1 | 1 |
| 12873505 | 10.1016/s0960-894x(03)00531-6 | Matrix metalloproteinase-9 | 1 |
| 12873505 | 10.1016/s0960-894x(03)00531-6 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
Data from ChEMBL 36 via Core Engine