Compound Detail
CHEMBL555373
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CC1(C(=O)OC(=O)C2(C)CCC[C@]3(C)c4cc(O)ccc4CC[C@@H]23)CCCC2(C)c3cc(O)ccc3CCC12
Basic Information
| ChEMBL ID | CHEMBL555373 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CXSWMXMKWWOTPK-PZXRDPTESA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
530.7
MW (Da)
6.89
ALogP
5
HBA
2
HBD
83.8
PSA (Ų)
0.33
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.0
IC50 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-alpha CHEMBL2808 | EC50 | 9.0 | 9.0 | 1.0 | 2 |
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 9.0 | 9.0 | 1.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxysterols receptor LXR-alpha | EC50 | = | 1.0 | nM | 9.0 | Effective concentration for cofactor association with recombinant liver X recept... | 15911262 |
| Oxysterols receptor LXR-alpha | EC50 | = | 1.0 | nM | 9.0 | Effective concentration against liver X receptor-alpha in HEK293 cell transactiv... | 15911262 |
| Oxysterols receptor LXR-beta | EC50 | = | 1.0 | nM | 9.0 | Effective concentration against liver X receptor-beta in HEK293 cell transactiva... | 15911262 |
| Oxysterols receptor LXR-beta | IC50 | = | 1.0 | nM | 9.0 | Displacement of [3H2]-F3-methyl AA (1) from liver X receptor-beta in SPA assay | 15911262 |
| Oxysterols receptor LXR-alpha | IC50 | = | 2.0 | nM | 8.7 | Displacement of [3H2]-F3-methyl AA (1) from liver X receptor-alpha in SPA assay | 15911262 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15911262 | 10.1016/j.bmcl.2005.03.100 | Oxysterols receptor LXR-alpha | 4 |
| 15911262 | 10.1016/j.bmcl.2005.03.100 | Oxysterols receptor LXR-beta | 4 |
Data from ChEMBL 36 via Core Engine