Compound Detail
CHEMBL214867
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CCN(Cc1nc(-c2cccc(C(F)(F)F)c2)oc1C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL214867 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DPUDSUKLVWJOHF-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
526.4
MW (Da)
7.01
ALogP
4
HBA
1
HBD
49.5
PSA (Ų)
0.35
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.22
IC50 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta CHEMBL4093 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 7.22 | 7.22 | 60.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | EC50 | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta | IC50 | = | 3.0 | nM | 8.52 | Binding affinity to LXRbeta by radioligand displacement assay | 16876993 |
| Oxysterols receptor LXR-alpha | IC50 | = | 6.0 | nM | 8.22 | Binding affinity to LXRalpha by radioligand displacement assay | 16876993 |
| Oxysterols receptor LXR-beta | EC50 | = | 60.0 | nM | 7.22 | Transactivation of LXRbeta by luciferase reporter gene assay | 16876993 |
| Oxysterols receptor LXR-alpha | EC50 | = | 200.0 | nM | 6.7 | Transactivation of LXRalpha by luciferase reporter gene assay | 16876993 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16876993 | 10.1016/j.bmcl.2006.06.081 | Mus musculus | 5 |
| 16876993 | 10.1016/j.bmcl.2006.06.081 | Oxysterols receptor LXR-alpha | 3 |
| 16876993 | 10.1016/j.bmcl.2006.06.081 | Oxysterols receptor LXR-beta | 3 |
| 16876993 | 10.1016/j.bmcl.2006.06.081 | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 16876993 | 10.1016/j.bmcl.2006.06.081 | Bile acid receptor | 1 |
Data from ChEMBL 36 via Core Engine