Compound Detail
CHEMBL4741830
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Cn1cc(C(=O)O)c2ccc(N3CCC(F)(COCc4c(-c5c(F)cccc5Cl)noc4C4CC4)CC3)cc21
Basic Information
| ChEMBL ID | CHEMBL4741830 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FQKDNIFOPRMZEH-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
8
PK Parameters
3
Publications
0
Known Names
Molecular Properties
556.0
MW (Da)
6.73
ALogP
6
HBA
1
HBD
80.7
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 8.28 | 7.33 | 5.2 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 130.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 404.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 41.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 84.53 | nM | Rattus norvegicus |
| F | 10.7 | % | Rattus norvegicus |
| MRT | 0.59 | hr | Rattus norvegicus |
| T1/2 | 2.31 | hr | Rattus norvegicus |
| Tmax | 0.25 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 5.2 | nM | 8.28 | Agonist activity at human FXR expressed in HEK293 cells measured after 18 hrs by... | 32991173 |
| Bile acid receptor | EC50 | = | 420.0 | nM | 6.38 | Agonist activity at GST-tagged human FXR LBD assessed as induction of biotinylat... | 32991173 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32991173 | 10.1021/acs.jmedchem.0c01065 | ADMET | 15 |
| 32991173 | 10.1021/acs.jmedchem.0c01065 | Bile acid receptor | 3 |
| 34889100 | 10.1021/acs.jmedchem.1c01017 | Bile acid receptor | 1 |
Data from ChEMBL 36 via Core Engine