Compound Detail
CHEMBL192837
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CC1(C(=O)CC(=O)[C@@]2(C)CCC[C@]3(C)c4cc(O)ccc4CC[C@@H]23)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL192837 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QDOPVBPHOQDBJS-JKQUCLBSSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
528.7
MW (Da)
7.35
ALogP
4
HBA
2
HBD
74.6
PSA (Ų)
0.41
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.17
EC50 1 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-alpha CHEMBL2808 | IC50 | 7.17 | 7.17 | 67.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | IC50 | 6.79 | 6.79 | 163.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | EC50 | 6.5 | 6.5 | 320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxysterols receptor LXR-alpha | IC50 | = | 67.0 | nM | 7.17 | Displacement of [3H2]-F3-methyl AA (1) from liver X receptor-alpha in SPA assay | 15911262 |
| Oxysterols receptor LXR-beta | IC50 | = | 163.0 | nM | 6.79 | Displacement of [3H2]-F3-methyl AA (1) from liver X receptor-beta in SPA assay | 15911262 |
| Oxysterols receptor LXR-alpha | EC50 | = | 320.0 | nM | 6.5 | Effective concentration for cofactor association with recombinant liver X recept... | 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