Compound Detail
CHEMBL429432
URSOCHOLANIC ACID Enter ChEMBL ID:
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C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL429432 |
| Name | URSOCHOLANIC ACID |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RPKLZQLYODPWTM-LVVAJZGHSA-N |
3
Targets
4
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
360.6
MW (Da)
6.54
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.62
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.24
IC50 1 meas. best 5.25
Ki 1 meas. best 5.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ephrin type-A receptor 2/Ephrin-A1 CHEMBL5291975 | Ki | 5.29 | 5.29 | 5100.0 | 1 |
| Gamma-secretase CHEMBL2094135 | IC50 | 5.25 | 5.25 | 5680.0 | 1 |
| Gamma-secretase CHEMBL2094135 | EC50 | 5.24 | 5.24 | 5700.0 | 1 |
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 5.22 | 5.22 | 6080.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ephrin type-A receptor 2/Ephrin-A1 | Ki | = | 5100.0 | nM | 5.29 | Inhibition of EPhA2-ephrin-A1 (unknown origin) protein-protein interaction | 31830636 |
| Gamma-secretase | IC50 | = | 5680.0 | nM | 5.25 | Inverse modulatory activity at gamma-secretase (unknown origin) assessed as incr... | 29477076 |
| Gamma-secretase | EC50 | = | 5700.0 | nM | 5.24 | Modulation of gamma-secretase in human H4 cells expressing human APP695 assessed... | 27007185 |
| G-protein coupled bile acid receptor 1 | EC50 | = | 6080.0 | nM | 5.22 | Agonist activity at human TGR5 expressed in CHO cells by luciferase assay | 18307294 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18307294 | 10.1021/jm7015864 | G-protein coupled bile acid receptor 1 | 2 |
| 34046616 | 10.1039/d0md00311e | Glucocorticoid receptor | 2 |
| - | 10.1016/0960-894X(96)00092-3 | Unchecked | 1 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B1 | 1 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B3 | 1 |
| 29477076 | 10.1016/j.ejmech.2018.02.035 | Gamma-secretase | 1 |
| 27007185 | 10.1021/acs.jmedchem.5b01960 | Gamma-secretase | 1 |
| 31830636 | 10.1016/j.ejmech.2019.111909 | Ephrin type-A receptor 2/Ephrin-A1 | 1 |
Data from ChEMBL 36 via Core Engine