Compound Detail
CHEMBL596381
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
CC(C)c1nc2c(C(F)(F)F)cccn2c1-c1cccc(OCc2cccc(S(C)(=O)=O)c2)c1
Basic Information
| ChEMBL ID | CHEMBL596381 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DMUPDMHGBPGHOY-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
488.5
MW (Da)
6.13
ALogP
5
HBA
0
HBD
60.7
PSA (Ų)
0.33
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.49
IC50 1 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-alpha CHEMBL2808 | IC50 | 7.05 | 7.05 | 89.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | EC50 | 5.49 | 5.49 | 3240.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 5.19 | 5.19 | 6500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxysterols receptor LXR-alpha | IC50 | = | 89.0 | nM | 7.05 | Displacement of [3H]T0901317 from human recombinant LXRalpha LBD | 20005711 |
| Oxysterols receptor LXR-alpha | EC50 | = | 3240.0 | nM | 5.49 | Agonist activity at human Gal4-LBD fused LXRalpha LBD expressed in Huh7 cells by... | 20005711 |
| Oxysterols receptor LXR-beta | EC50 | = | 6500.0 | nM | 5.19 | Agonist activity at human Gal4-LBD fused LXRbeta LBD expressed in Huh7 cells by ... | 20005711 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20005711 | 10.1016/j.bmcl.2009.11.098 | Oxysterols receptor LXR-alpha | 3 |
| 20005711 | 10.1016/j.bmcl.2009.11.098 | Oxysterols receptor LXR-beta | 3 |
Data from ChEMBL 36 via Core Engine