Compound Detail
CHEMBL306276
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O=CN(O)C(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)C1CCC2(CC1)OCCO2
Basic Information
| ChEMBL ID | CHEMBL306276 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HUVXWBYSMDRXQZ-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
3
PK Parameters
9
Publications
0
Known Names
Molecular Properties
545.5
MW (Da)
4.30
ALogP
8
HBA
1
HBD
111.6
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 9.38 | 9.38 | 0.4 | 2 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.7 | 8.7 | 2.0 | 3 |
| Interstitial collagenase CHEMBL332 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 15274.84 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 15274.84 | 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 | = | 0.42 | nM | 9.38 | In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using flu... | 11754593 |
| 72 kDa type IV collagenase | IC50 | = | 0.42 | nM | 9.38 | Inhibition of MMP-2 (unknown origin) | - |
| Matrix metalloproteinase-9 | IC50 | = | 2.0 | nM | 8.7 | In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using flu... | 11754593 |
| Matrix metalloproteinase-9 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of MMP9 | 24900330 |
| Matrix metalloproteinase-9 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of MMP-9 (unknown origin) | - |
| Interstitial collagenase | IC50 | = | 50000.0 | nM | 4.3 | In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a f... | 11754593 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C2MD20199B | Cynomolgus monkey | 2 |
| 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 |
| 24900330 | 10.1021/ml200031m | Matrix metalloproteinase-9 | 1 |
| - | 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