Compound Detail
CHEMBL364012
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CC1(C(=O)O)CCC[C@]2(C)c3cc(OC(=O)[C@@]4(C)CCC[C@]5(C)c6cc(O)ccc6CC[C@@H]45)ccc3CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL364012 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZSYSAEZLDANPLF-ZXKBSOPMSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
530.7
MW (Da)
7.10
ALogP
4
HBA
2
HBD
83.8
PSA (Ų)
0.33
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta CHEMBL4093 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta | IC50 | = | 29.0 | nM | 7.54 | Displacement of [3H2]-F3-methyl AA (1) from liver X receptor-beta in SPA assay | 15911262 |
| Oxysterols receptor LXR-alpha | IC50 | = | 90.0 | nM | 7.05 | 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