Compound Detail
CHEMBL471608
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COC(=O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
Basic Information
| ChEMBL ID | CHEMBL471608 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJUJGMRQOWUZEL-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
513.5
MW (Da)
8.09
ALogP
4
HBA
0
HBD
48.4
PSA (Ų)
0.22
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.28
EC50 1 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta CHEMBL4093 | IC50 | 7.28 | 7.28 | 53.0 | 2 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | IC50 | 6.64 | 6.64 | 231.0 | 2 |
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 6.05 | 6.05 | 895.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta | IC50 | = | 53.0 | nM | 7.28 | Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagg... | 19162487 |
| Oxysterols receptor LXR-beta | IC50 | = | 53.0 | nM | 7.28 | Displacement of [3H]T0901317 from human recombinant LXRbeta ligand binding domai... | 19853462 |
| Oxysterols receptor LXR-alpha | IC50 | = | 231.0 | nM | 6.64 | Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagg... | 19162487 |
| Oxysterols receptor LXR-alpha | IC50 | = | 231.0 | nM | 6.64 | Displacement of [3H]T0901317 from human recombinant LXRalpha ligand binding doma... | 19853462 |
| Oxysterols receptor LXR-beta | EC50 | = | 895.0 | nM | 6.05 | Agonist activity at human recombinant LXRbeta expressed in CHO cells assessed as... | 19853462 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19853462 | 10.1016/j.bmc.2009.10.001 | Oxysterols receptor LXR-beta | 3 |
| 19162487 | 10.1016/j.bmc.2008.12.048 | Oxysterols receptor LXR-beta | 2 |
| 19162487 | 10.1016/j.bmc.2008.12.048 | Oxysterols receptor LXR-alpha | 2 |
| 19853462 | 10.1016/j.bmc.2009.10.001 | Liver X receptor (LXR alpha AND LXR beta) | 1 |
| 19853462 | 10.1016/j.bmc.2009.10.001 | Oxysterols receptor LXR-alpha | 1 |
Data from ChEMBL 36 via Core Engine