Compound Detail
CHEMBL4067096
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O=C(O)c1ccc2nc(N3CC(OCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)C3)sc2c1
Basic Information
| ChEMBL ID | CHEMBL4067096 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ULPJWHUJHCWGIB-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
531.5
MW (Da)
5.83
ALogP
8
HBA
1
HBD
97.9
PSA (Ų)
0.30
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 5.8 | 5.44 | 1580.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 1580.0 | nM | 5.8 | Agonist activity at recombinant human GST-tagged FXR ligand binding domain (193 ... | 29148806 |
| Bile acid receptor | EC50 | = | 8400.0 | nM | 5.08 | Agonist activity at human FXR expressed in HEK293T cells assessed as BSEP promot... | 29148806 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29148806 | 10.1021/acs.jmedchem.7b00907 | Bile acid receptor | 4 |
Data from ChEMBL 36 via Core Engine