Compound Detail
CHEMBL80300
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COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(OC(C)(C)C(=O)NO)cccc2C(=O)NO)cc1
Basic Information
| ChEMBL ID | CHEMBL80300 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CXRZYJPQMZBWAW-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
529.6
MW (Da)
2.87
ALogP
8
HBA
4
HBD
154.5
PSA (Ų)
0.23
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.4 | 8.4 | 4.0 | 2 |
| Collagenase 3 CHEMBL280 | IC50 | 8.22 | 8.22 | 6.0 | 2 |
| Interstitial collagenase CHEMBL332 | IC50 | 6.22 | 6.22 | 597.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 4.0 | nM | 8.4 | Inhibitory activity against Matrix metalloprotease-9 | 11206467 |
| Matrix metalloproteinase-9 | IC50 | = | 3.981 | nM | 8.4 | Inhibition of MMP9 | 17275314 |
| Collagenase 3 | IC50 | = | 6.0 | nM | 8.22 | Inhibitory activity against Matrix metalloprotease-13 | 11206467 |
| Collagenase 3 | IC50 | = | 6.026 | nM | 8.22 | Inhibition of MMP13 | 17275314 |
| Interstitial collagenase | IC50 | = | 597.0 | nM | 6.22 | Inhibitory activity against Matrix metalloprotease-1 | 11206467 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11206467 | 10.1016/s0960-894x(00)00642-9 | Interstitial collagenase | 1 |
| 11206467 | 10.1016/s0960-894x(00)00642-9 | Matrix metalloproteinase-9 | 1 |
| 11206467 | 10.1016/s0960-894x(00)00642-9 | Collagenase 3 | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Matrix metalloproteinase-9 | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine