Compound Detail
CHEMBL4061776
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O=C(O)c1cc(F)c2nc(N3C4CCC3CC(OCc3c(-c5ccccc5C(F)(F)F)noc3C3CC3)C4)sc2c1
Basic Information
| ChEMBL ID | CHEMBL4061776 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MCRHQPZNLHALQI-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
5
PK Parameters
4
Publications
0
Known Names
Molecular Properties
587.6
MW (Da)
7.40
ALogP
7
HBA
1
HBD
88.7
PSA (Ų)
0.23
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 9.34 | 9.305 | 0.5 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2136.51 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 11.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 2108.0 | nM | Rattus norvegicus |
| F | 14.0 | % | Rattus norvegicus |
| T1/2 | 1.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 0.46 | nM | 9.34 | Agonist activity at recombinant human GST-tagged FXR ligand binding domain (193 ... | 29148806 |
| Bile acid receptor | EC50 | = | 0.54 | nM | 9.27 | 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 | 13 |
| 29148806 | 10.1021/acs.jmedchem.7b00907 | Bile acid receptor | 4 |
| 29148806 | 10.1021/acs.jmedchem.7b00907 | No relevant target | 2 |
| 29148806 | 10.1021/acs.jmedchem.7b00907 | Liver | 2 |
Data from ChEMBL 36 via Core Engine