Compound Detail
CHEMBL78213
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COC(=O)c1ccc(CCC(CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)cc1
Basic Information
| ChEMBL ID | CHEMBL78213 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CATBJIHGLQLCIT-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
567.5
MW (Da)
4.79
ALogP
8
HBA
1
HBD
119.4
PSA (Ų)
0.14
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 9.01 | 9.01 | 1.0 | 2 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 0.98 | nM | 9.01 | In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using flu... | 11754593 |
| Matrix metalloproteinase-9 | IC50 | = | 0.98 | nM | 9.01 | Inhibition of MMP9 | 24900330 |
| 72 kDa type IV collagenase | IC50 | = | 34.0 | nM | 7.47 | In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using flu... | 11754593 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11754593 | 10.1021/jm0103920 | Interstitial collagenase | 1 |
| 11754593 | 10.1021/jm0103920 | 72 kDa type IV collagenase | 1 |
| 11754593 | 10.1021/jm0103920 | Matrix metalloproteinase-9 | 1 |
| 24900330 | 10.1021/ml200031m | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine