Compound Detail
CHEMBL5568180
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O=C(O)c1cc(F)c2nc(N3CCC4(CC3)CC(COCc3c(-c5c(F)cccc5Cl)noc3C3CC3)C4)sc2c1
Basic Information
| ChEMBL ID | CHEMBL5568180 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QGGCAKYVNZTPQZ-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
600.1
MW (Da)
7.67
ALogP
7
HBA
1
HBD
88.7
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 6.91 | 6.505 | 123.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 123.9 | nM | 6.91 | Agonist activity at GST-tagged human FXR LBD expressed in HEK293T cotransfected ... | 38547240 |
| Bile acid receptor | EC50 | = | 787.9 | nM | 6.1 | 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