Compound Detail
CHEMBL5409189
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CC[C@H]1[C@@H](O)[C@@H]2[C@H](C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CC(F)(F)C(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL5409189 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMMUKEJAZXQMDF-NQJBNQJPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
472.6
MW (Da)
4.33
ALogP
4
HBA
4
HBD
98.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 5.52 | 5.52 | 3000.0 | 1 |
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 5.17 | 5.17 | 6800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 3000.0 | nM | 5.52 | Activation of GST-tagged FXR LBD (unknown origin) using biotinylated Src-1 pepti... | 37813065 |
| G-protein coupled bile acid receptor 1 | EC50 | = | 6800.0 | nM | 5.17 | Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP le... | 37813065 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37813065 | 10.1016/j.ejmech.2023.115851 | G-protein coupled bile acid receptor 1 | 2 |
| 37813065 | 10.1016/j.ejmech.2023.115851 | Bile acid receptor | 2 |
| 37813065 | 10.1016/j.ejmech.2023.115851 | Androgen receptor | 1 |
| 37813065 | 10.1016/j.ejmech.2023.115851 | Progesterone receptor | 1 |
| 37813065 | 10.1016/j.ejmech.2023.115851 | Glucocorticoid receptor | 1 |
| 37813065 | 10.1016/j.ejmech.2023.115851 | Unchecked | 1 |
| 37813065 | 10.1016/j.ejmech.2023.115851 | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 37813065 | 10.1016/j.ejmech.2023.115851 | Liver X receptor | 1 |
Data from ChEMBL 36 via Core Engine