Compound Detail
CHEMBL4076625
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O=C(O)c1ccc2nc(N3CCC(OCc4c(-c5ccccc5C(F)(F)F)noc4C4CC4)CC3)sc2c1
Basic Information
| ChEMBL ID | CHEMBL4076625 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBAISJNMOCEHND-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
543.6
MW (Da)
6.73
ALogP
7
HBA
1
HBD
88.7
PSA (Ų)
0.28
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 7.18 | 7.17 | 66.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 66.0 | nM | 7.18 | Agonist activity at recombinant human GST-tagged FXR ligand binding domain (193 ... | 29148806 |
| Bile acid receptor | EC50 | = | 70.0 | nM | 7.16 | 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 |
| 29148806 | 10.1021/acs.jmedchem.7b00907 | Liver | 2 |
| 29148806 | 10.1021/acs.jmedchem.7b00907 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine