Compound Detail
CHEMBL457452
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FC(F)(F)c1cccc(CN(CCCOc2cccc3[nH]ccc23)CC(c2ccccc2)c2ccccc2)c1Cl
Basic Information
| ChEMBL ID | CHEMBL457452 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FSENUVJQKQCYBD-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
563.1
MW (Da)
8.94
ALogP
2
HBA
1
HBD
28.3
PSA (Ų)
0.16
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mus musculus CHEMBL375 | EC50 | 8.3 | 8.3 | 5.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 7.82 | 7.82 | 15.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | EC50 | 7.22 | 7.22 | 60.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mus musculus | EC50 | = | 5.0 | nM | 8.3 | Increase in ABCA1 expression in orally dosed C57BL/6J mouse macrophages compound... | 19167885 |
| Oxysterols receptor LXR-beta | EC50 | = | 15.0 | nM | 7.82 | Agonist activity at LXRbeta by FRET assay | 19167885 |
| Oxysterols receptor LXR-alpha | EC50 | = | 60.0 | nM | 7.22 | Agonist activity at LXRalpha by FRET assay | 19167885 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19167885 | 10.1016/j.bmcl.2009.01.004 | Oxysterols receptor LXR-alpha | 2 |
| 19167885 | 10.1016/j.bmcl.2009.01.004 | Oxysterols receptor LXR-beta | 2 |
| 19167885 | 10.1016/j.bmcl.2009.01.004 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine