Compound Detail
CHEMBL4747855
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O=C(O)c1cc(F)c2nc(N3C4CCC3CC(F)(COCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1
Basic Information
| ChEMBL ID | CHEMBL4747855 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VXKIHLJIONPCOA-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
8
PK Parameters
8
Publications
0
Known Names
Molecular Properties
635.6
MW (Da)
7.62
ALogP
8
HBA
1
HBD
97.9
PSA (Ų)
0.19
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| 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 | Rattus norvegicus |
| AUC | 1930.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 8.54 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 928.24 | nM | Rattus norvegicus |
| F | 32.2 | % | Rattus norvegicus |
| MRT | 1.7 | hr | Rattus norvegicus |
| T1/2 | 20.4 | hr | Rattus norvegicus |
| Tmax | 0.38 | hr | 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 human FXR expressed in HEK293 cells measured after 18 hrs by... | 32991173 |
| Bile acid receptor | EC50 | = | 2520.0 | nM | 5.6 | 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 | Mus musculus | 27 |
| 32991173 | 10.1021/acs.jmedchem.0c01065 | ADMET | 17 |
| 32991173 | 10.1021/acs.jmedchem.0c01065 | Unchecked | 10 |
| 32991173 | 10.1021/acs.jmedchem.0c01065 | Bile acid receptor | 7 |
| 32991173 | 10.1021/acs.jmedchem.0c01065 | RAW264.7 | 3 |
| 32991173 | 10.1021/acs.jmedchem.0c01065 | G-protein coupled bile acid receptor 1 | 1 |
| 32991173 | 10.1021/acs.jmedchem.0c01065 | HepG2 | 1 |
| 34889100 | 10.1021/acs.jmedchem.1c01017 | Bile acid receptor | 1 |
Data from ChEMBL 36 via Core Engine