Compound Detail
CHEMBL4208061
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cc(CS(=O)(=O)c2nc3cc(OC(F)F)ccc3[nH]2)ccc1OCc1nccc(OCC(F)(F)F)c1C
Basic Information
| ChEMBL ID | CHEMBL4208061 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGNHYYXZUBLICG-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
587.5
MW (Da)
5.37
ALogP
8
HBA
1
HBD
112.6
PSA (Ų)
0.23
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.78
Ki 1 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.6 | 7.6 | 25.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.78 | 5.78 | 1656.0 | 1 |
| Erythrocyte CHEMBL4296518 | IC50 | 5.72 | 5.72 | 1882.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 25.0 | nM | 7.6 | Inhibition of hydrogen potassium ATPase in goat stomach mucosal membrane assesse... | 28818769 |
| Unchecked | IC50 | = | 1656.0 | nM | 5.78 | Inhibition of hydrogen potassium ATPase in goat stomach mucosal membrane assesse... | 28818769 |
| Erythrocyte | IC50 | = | 1882.0 | nM | 5.72 | Anti-inflammatory activity in human RBC assessed as membrane stabilization | 28818769 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28818769 | 10.1016/j.ejmech.2017.08.001 | Unchecked | 3 |
| 28818769 | 10.1016/j.ejmech.2017.08.001 | Erythrocyte | 2 |
Data from ChEMBL 36 via Core Engine