Compound Detail
CHEMBL371990
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CC(NC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12)C12CC3CC(CC(C3)C1)C2
Basic Information
| ChEMBL ID | CHEMBL371990 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AEORYXMWRGDQDS-LIFQUHLFSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
435.6
MW (Da)
6.12
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.60
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.05
EC50 1 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-alpha CHEMBL2808 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | EC50 | 6.85 | 6.85 | 140.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxysterols receptor LXR-alpha | IC50 | = | 90.0 | nM | 7.05 | Inhibitory concentration in LXRSPA alpha binding assay | 16125384 |
| Oxysterols receptor LXR-alpha | EC50 | = | 140.0 | nM | 6.85 | Effective concentration in recombinant human LXRalpha ligand binding domain in h... | 16125384 |
| Oxysterols receptor LXR-beta | IC50 | = | 180.0 | nM | 6.75 | Inhibitory concentration in LXRSPA beta binding assay | 16125384 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16125384 | 10.1016/j.bmcl.2005.06.100 | Oxysterols receptor LXR-alpha | 4 |
| 16125384 | 10.1016/j.bmcl.2005.06.100 | Oxysterols receptor LXR-beta | 4 |
Data from ChEMBL 36 via Core Engine