Compound Detail
CHEMBL5564138
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Cn1cc(C(=O)O)c2ccc(N3CC4(CC(COCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C4)C3)cc21
Basic Information
| ChEMBL ID | CHEMBL5564138 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NQMWCJJCQCSZTI-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
566.5
MW (Da)
7.15
ALogP
6
HBA
1
HBD
80.7
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 7.79 | 6.995 | 16.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 16.3 | nM | 7.79 | Agonist activity at GST-tagged human FXR LBD expressed in HEK293T cotransfected ... | 38547240 |
| Bile acid receptor | EC50 | = | 636.6 | nM | 6.2 | Agonist activity at GST-tagged human FXR LBD using SRCI coactivator peptide by A... | 38547240 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38547240 | 10.1021/acs.jmedchem.3c02304 | Bile acid receptor | 3 |
Data from ChEMBL 36 via Core Engine