Compound Detail
CHEMBL118848
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COc1ccc(S(=O)(=O)N2CC3(CN(S(=O)(=O)c4ccc(OC)cc4)C2C(=O)NO)SCCCS3)cc1
Basic Information
| ChEMBL ID | CHEMBL118848 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWGUPBCCRWJAMM-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
589.7
MW (Da)
1.80
ALogP
10
HBA
2
HBD
142.6
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 7.81 | 7.81 | 15.6 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 7.71 | 7.71 | 19.5 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 7.1 | 7.1 | 79.0 | 1 |
| Matrilysin CHEMBL4073 | IC50 | 6.91 | 6.91 | 123.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 15.6 | nM | 7.81 | Inhibition of Matrix metalloprotease-9 | 9733482 |
| Stromelysin-1 | IC50 | = | 19.5 | nM | 7.71 | Inhibition of Matrix metalloprotease-3 | 9733482 |
| Interstitial collagenase | IC50 | = | 79.0 | nM | 7.1 | Inhibition of Matrix metalloprotease-1 | 9733482 |
| Matrilysin | IC50 | = | 123.0 | nM | 6.91 | Inhibition of Matrix metalloprotease-7 | 9733482 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9733482 | 10.1021/jm980253r | Interstitial collagenase | 1 |
| 9733482 | 10.1021/jm980253r | Stromelysin-1 | 1 |
| 9733482 | 10.1021/jm980253r | Matrilysin | 1 |
| 9733482 | 10.1021/jm980253r | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine