Compound Detail
CHEMBL4860451
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Basic Information
| ChEMBL ID | CHEMBL4860451 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJZKPXQCASVSAI-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
333.3
MW (Da)
4.43
ALogP
3
HBA
2
HBD
75.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 8.0 | 7.505 | 10.0 | 2 |
| Unchecked CHEMBL612545 | EC50 | 6.33 | 6.33 | 463.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 10.0 | nM | 8.0 | Agonist activity at FXR in human HeLa cells by Dual-Glo luciferase assay | 34889100 |
| Bile acid receptor | EC50 | = | 97.0 | nM | 7.01 | Agonist activity at FXR-LBD (unknown origin) assessed by ligand binding ability ... | 33360559 |
| Unchecked | EC50 | = | 463.0 | nM | 6.33 | Agonist activity at FXR (unknown origin)/human RXR heterodimer expressing in hum... | 33360559 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33360559 | 10.1016/j.ejmech.2020.113106 | Mus musculus | 6 |
| 33360559 | 10.1016/j.ejmech.2020.113106 | Bile acid receptor | 2 |
| 33360559 | 10.1016/j.ejmech.2020.113106 | Unchecked | 2 |
| 34889100 | 10.1021/acs.jmedchem.1c01017 | Bile acid receptor | 2 |
Data from ChEMBL 36 via Core Engine