Compound Detail
CHEMBL217376
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O=C(O)c1cccc(COc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
Basic Information
| ChEMBL ID | CHEMBL217376 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXYZFBZFOPCYGD-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
527.5
MW (Da)
7.43
ALogP
4
HBA
1
HBD
76.5
PSA (Ų)
0.22
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.99
EC50 1 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta CHEMBL4093 | IC50 | 5.99 | 5.99 | 1033.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | IC50 | 5.73 | 5.73 | 1871.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta | IC50 | = | 1033.0 | nM | 5.99 | Displacement of [3H]T-0901317 from human LXR beta receptor | 17034119 |
| Oxysterols receptor LXR-beta | EC50 | = | 1500.0 | nM | 5.82 | Agonist activity at human LXR beta receptor expressed in CHO cells by reporter a... | 17034119 |
| Oxysterols receptor LXR-alpha | IC50 | = | 1871.0 | nM | 5.73 | Displacement of [3H]T-0901317 from human LXR alpha receptor | 17034119 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17034119 | 10.1021/jm0609566 | Oxysterols receptor LXR-beta | 3 |
| 17034119 | 10.1021/jm0609566 | Oxysterols receptor LXR-alpha | 1 |
Data from ChEMBL 36 via Core Engine