Compound Detail
CHEMBL306050
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C[C@@H]1OC(C)(C)OC1[C@@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O
Basic Information
| ChEMBL ID | CHEMBL306050 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FATWEDBJJYSZOL-JUPPYLHDSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
519.5
MW (Da)
3.91
ALogP
8
HBA
1
HBD
111.6
PSA (Ų)
0.30
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 10909.29 | ng.hr.mL-1 | Simiiformes |
| T1/2 | 19.5 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 1.1 | nM | 8.96 | In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using flu... | 11754593 |
| 72 kDa type IV collagenase | IC50 | = | 1.9 | nM | 8.72 | 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 |
| 11754593 | 10.1021/jm0103920 | Cynomolgus monkey | 1 |
| 11754593 | 10.1021/jm0103920 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine