Compound Detail
CHEMBL5419988
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CO[C@@H]1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)Oc4ccccc4)CC[C@H]3[C@H]12
Basic Information
| ChEMBL ID | CHEMBL5419988 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SWWTYEQZRHLRRO-UOHJWHLMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
498.7
MW (Da)
5.62
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 4.73 | 4.73 | 18500.0 | 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 | = | 18500.0 | nM | 4.73 | Positive allosteric modulator activity at human TGR5 expressed in HEK293T cells ... | 37536263 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37536263 | 10.1016/j.bmc.2023.117418 | G-protein coupled bile acid receptor 1 | 2 |
Data from ChEMBL 36 via Core Engine