Compound Detail
CHEMBL254542
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C#CCC(CC#C)(C(=O)O)c1ccc(COc2cccc(-c3ccc(C(F)(F)F)c4ncc(C(=O)c5ccccc5)cc34)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL254542 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZXTASCJKIFSEGC-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
617.6
MW (Da)
8.10
ALogP
4
HBA
1
HBD
76.5
PSA (Ų)
0.13
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-alpha CHEMBL2808 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxysterols receptor LXR-alpha | IC50 | = | 2.0 | nM | 8.7 | Binding affinity at human LXRalpha | 18023179 |
| Oxysterols receptor LXR-beta | IC50 | = | 26.0 | nM | 7.58 | Binding affinity at human LXRbeta | 18023179 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18023179 | 10.1016/j.bmcl.2007.11.013 | Liver X receptor (LXR alpha AND LXR beta) | 2 |
| 18023179 | 10.1016/j.bmcl.2007.11.013 | Oxysterols receptor LXR-beta | 1 |
| 18023179 | 10.1016/j.bmcl.2007.11.013 | Oxysterols receptor LXR-alpha | 1 |
Data from ChEMBL 36 via Core Engine