Compound Detail
CHEMBL2386485
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CC1(C)CCC[C@]2(C)[C@H]3CC[C@H](O)[C@H](CCc4ccoc4)[C@@]3(C)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL2386485 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GUZTXAUQPRPAHU-RDMFNCBLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
358.6
MW (Da)
6.23
ALogP
2
HBA
1
HBD
33.4
PSA (Ų)
0.69
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 25000.0 | nM | 4.6 | Antagonist activity at FXR (unknown origin) expressed in human HepG2 cells co-ex... | 23656455 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23656455 | 10.1021/jm400419e | Bile acid receptor | 5 |
| 23656455 | 10.1021/jm400419e | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 23656455 | 10.1021/jm400419e | Oxysterols receptor LXR-alpha | 1 |
| 23656455 | 10.1021/jm400419e | Peroxisome proliferator-activated receptor alpha | 1 |
Data from ChEMBL 36 via Core Engine