Compound Detail
CHEMBL567835
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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)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL567835 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QUAACMKIRHXEPE-BNTVGSGFSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
436.6
MW (Da)
4.08
ALogP
4
HBA
4
HBD
98.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 5.32 | 5.31 | 4790.0 | 2 |
| Bile acid receptor CHEMBL2047 | EC50 | 5.16 | 5.16 | 7000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 | EC50 | = | 4790.0 | nM | 5.32 | Agonist activity at human TGR5 expressed in CHO cells assessed as increase in CR... | 20014870 |
| G-protein coupled bile acid receptor 1 | EC50 | = | 5000.0 | nM | 5.3 | Agonist activity at TGR5 in human NCI-H716 cells assessed as stimulation of intr... | 27652492 |
| Bile acid receptor | EC50 | = | 7000.0 | nM | 5.16 | Agonist activity at glutathione transferase-tagged human FXR-LBD using biotinyla... | 27652492 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20014870 | 10.1021/jm901390p | G-protein coupled bile acid receptor 1 | 2 |
| 20014870 | 10.1021/jm901390p | Bile acid receptor | 2 |
| 27652492 | 10.1021/acs.jmedchem.6b01126 | Bile acid receptor | 2 |
| 27652492 | 10.1021/acs.jmedchem.6b01126 | G-protein coupled bile acid receptor 1 | 2 |
Data from ChEMBL 36 via Core Engine