Compound Detail
CHEMBL57644
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COc1ccc(S(=O)(=O)N2C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2C(=O)NO)cc1
Basic Information
| ChEMBL ID | CHEMBL57644 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SSQXFNKOLMHXPO-DDHJBXDOSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
362.4
MW (Da)
-2.34
ALogP
8
HBA
5
HBD
156.6
PSA (Ų)
0.29
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.7
IC50 1 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Stromelysin-1 CHEMBL283 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| Interstitial collagenase CHEMBL332 | Ki | 7.58 | 7.58 | 26.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Stromelysin-1 | Ki | = | 2.0 | nM | 8.7 | Inhibition of human recombinant matrix metalloprotease 3 | 15055993 |
| Matrix metalloproteinase-9 | Ki | = | 2.0 | nM | 8.7 | Inhibition of human recombinant matrix metalloprotease 9 | 15055993 |
| Disintegrin and metalloproteinase domain-containing protein 17 | Ki | = | 15.0 | nM | 7.82 | Inhibition of human tumor necrosis factor alpha converting enzyme | 15055993 |
| Interstitial collagenase | Ki | = | 26.0 | nM | 7.58 | Inhibition of human recombinant matrix metalloprotease 1 | 15055993 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 450.0 | nM | 6.35 | Inhibition of heparin-binding HB-EGF shedding | 15055993 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15055993 | 10.1021/jm0304313 | Disintegrin and metalloproteinase domain-containing protein 17 | 2 |
| 15055993 | 10.1021/jm0304313 | Interstitial collagenase | 1 |
| 15055993 | 10.1021/jm0304313 | Stromelysin-1 | 1 |
| 15055993 | 10.1021/jm0304313 | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine