Compound Detail
CHEMBL3221177
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O=CN(O)C(Cc1ccc(C(=O)O)cc1)CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL3221177 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZDQUYBTCHUAJS-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
539.5
MW (Da)
4.31
ALogP
7
HBA
2
HBD
130.4
PSA (Ų)
0.21
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 9.28 | 9.28 | 0.5 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 9.28 | 9.28 | 0.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 8631.68 | ng.hr.mL-1 | Macaca fascicularis |
| t1/2 | - | - | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 0.53 | nM | 9.28 | Inhibition of MMP-2 (unknown origin) | - |
| Matrix metalloproteinase-9 | IC50 | = | 0.53 | nM | 9.28 | Inhibition of MMP-9 (unknown origin) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C2MD20199B | Cynomolgus monkey | 2 |
| - | 10.1039/C2MD20199B | Interstitial collagenase | 1 |
| - | 10.1039/C2MD20199B | 72 kDa type IV collagenase | 1 |
| - | 10.1039/C2MD20199B | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine