Compound Detail
CHEMBL5555199
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(O)c1cc(F)c2nc(N3C4CCC3CC(F)(COCc3c(-c5ccccc5)noc3C3CC3)C4)sc2c1
Basic Information
| ChEMBL ID | CHEMBL5555199 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UYYOHYRYRQEARI-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
3
PK Parameters
2
Publications
0
Known Names
Molecular Properties
551.6
MW (Da)
6.72
ALogP
7
HBA
1
HBD
88.7
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 8.06 | 6.83 | 8.7 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1863.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1863.0 | ng.hr.mL-1 | Rattus norvegicus |
| F | 32.2 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 8.7 | nM | 8.06 | Agonist activity at GST-tagged human FXR LBD expressed in HEK293T cotransfected ... | 38547240 |
| Bile acid receptor | EC50 | = | 2524.5 | nM | 5.6 | 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 | ADMET | 14 |
| 38547240 | 10.1021/acs.jmedchem.3c02304 | Bile acid receptor | 2 |
Data from ChEMBL 36 via Core Engine