Compound Detail
CHEMBL5425544
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CCC[C@@]1(O)C[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)O)CC[C@H]3[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL5425544 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPMIIJFBVHEICF-ZKALYJGSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
450.7
MW (Da)
4.62
ALogP
4
HBA
4
HBD
98.0
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 5.05 | 5.05 | 9000.0 | 1 |
| Bile acid receptor CHEMBL2047 | EC50 | 4.26 | 4.26 | 55000.0 | 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 | = | 9000.0 | nM | 5.05 | Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP le... | 37813065 |
| Bile acid receptor | EC50 | = | 55000.0 | nM | 4.26 | Activation of GST-tagged FXR LBD (unknown origin) using biotinylated Src-1 pepti... | 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 |
Data from ChEMBL 36 via Core Engine