Compound Detail
CHEMBL1254261
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C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL1254261 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IOOKJGQHLHXYEF-FFFIEFPASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
388.6
MW (Da)
4.89
ALogP
3
HBA
1
HBD
71.4
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 4.96 | 4.96 | 10930.0 | 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 | = | 10930.0 | nM | 4.96 | Agonist activity at human GPBAR1 expressed in HEK293 cells assessed as increase ... | 25735208 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20713311 | 10.1016/j.bmc.2010.07.030 | ADMET | 3 |
| 25735208 | 10.1016/j.bmc.2015.01.048 | G-protein coupled bile acid receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine