Compound Detail
CHEMBL4062760
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O=C(O)c1ccc2nc(N3CCC(OCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)CC3)sc2c1
Basic Information
| ChEMBL ID | CHEMBL4062760 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RPJGOVWDLAWXIW-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
5
PK Parameters
5
Publications
0
Known Names
Molecular Properties
559.6
MW (Da)
6.61
ALogP
8
HBA
1
HBD
97.9
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 8.3 | 7.9133 | 5.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2557.79 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 24.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 382.0 | nM | Rattus norvegicus |
| F | 37.0 | % | Rattus norvegicus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 5.0 | nM | 8.3 | Agonist activity at human GST-tagged FXR LBD (193 to 472 residues) by FRET assay | 26878262 |
| Bile acid receptor | EC50 | = | 19.0 | nM | 7.72 | Agonist activity at recombinant human GST-tagged FXR ligand binding domain (193 ... | 29148806 |
| Bile acid receptor | EC50 | = | 19.0 | nM | 7.72 | 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 | Rattus norvegicus | 6 |
| 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 |
| 26878262 | 10.1021/acs.jmedchem.5b00342 | Bile acid receptor | 1 |
Data from ChEMBL 36 via Core Engine