Compound Detail
CHEMBL3221178
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O=CN(O)C(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)[C@H]1CCCO1
Basic Information
| ChEMBL ID | CHEMBL3221178 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QYMSAHRHXPUNSA-MUMRKEEXSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
475.4
MW (Da)
3.55
ALogP
7
HBA
1
HBD
102.4
PSA (Ų)
0.34
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 9.49 | 9.49 | 0.3 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 9.21 | 9.21 | 0.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 12361.44 | 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 |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 0.32 | nM | 9.49 | Inhibition of MMP-9 (unknown origin) | - |
| 72 kDa type IV collagenase | IC50 | = | 0.61 | nM | 9.21 | Inhibition of MMP-2 (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