Compound Detail
CHEMBL5555480
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Cn1cc(C(=O)O)c2ccc(N3CC4(CC(OCc5c(-c6ccccc6OC(F)(F)F)noc5C5CC5)C4)C3)cc21
Basic Information
| ChEMBL ID | CHEMBL5555480 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTNUKJCYFMMMHU-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
567.6
MW (Da)
6.49
ALogP
7
HBA
1
HBD
90.0
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 8.11 | 7.07 | 7.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 7.7 | nM | 8.11 | Agonist activity at GST-tagged human FXR LBD expressed in HEK293T cotransfected ... | 38547240 |
| Bile acid receptor | EC50 | = | 940.4 | nM | 6.03 | 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 |
| 38547240 | 10.1021/acs.jmedchem.3c02304 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine