Compound Detail
CHEMBL4062567
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O=C(O)c1cc(F)c2nc(N3C4CCC3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1
Basic Information
| ChEMBL ID | CHEMBL4062567 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYLOOGHLKSNNEK-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
30
PK Parameters
10
Publications
0
Known Names
Molecular Properties
603.6
MW (Da)
7.28
ALogP
8
HBA
1
HBD
97.9
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 9.7 | 9.2075 | 0.2 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3646.89 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2888.18 | ng.hr.mL-1 | Mus musculus |
| AUC | 2209.14 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 1.207 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1.207 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2.414 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3.018 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 9.054 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 12.07 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 24.75 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 48.29 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 70.62 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 114.68 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 278.25 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 339.22 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 811.22 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1018.86 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 185.3 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 9.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 5.3 | mL.min-1.kg-1 | Mus musculus |
| CL | 1.5 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 2279.0 | nM | Rattus norvegicus |
| Cmax | 1186.0 | nM | Mus musculus |
| Cmax | 332.0 | nM | Canis lupus familiaris |
| Cmax | 0.15 | nM | Rattus norvegicus |
| Cmax | 0.26 | nM | Rattus norvegicus |
| Cmax | 0.44 | nM | Rattus norvegicus |
| Cmax | 0.79 | nM | Rattus norvegicus |
| Cmax | 1.5 | nM | Rattus norvegicus |
| Cmax | 1.9 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 0.2 | nM | 9.7 | Agonist activity at recombinant human GST-tagged FXR ligand binding domain (193 ... | 29148806 |
| Bile acid receptor | EC50 | = | 0.26 | nM | 9.59 | Agonist activity at human FXR expressed in HEK293T cells assessed as BSEP promot... | 29148806 |
| Bile acid receptor | EC50 | = | 1.1 | nM | 8.96 | Agonist activity at FXR-LBD (unknown origin) assessed as induction of coactivato... | 34998040 |
| Bile acid receptor | EC50 | = | 2.64 | nM | 8.58 | Agonist activity at human FXR expressed in HEK293T cells by luciferase reporter ... | 34998040 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29148806 | 10.1021/acs.jmedchem.7b00907 | Rattus norvegicus | 79 |
| 29148806 | 10.1021/acs.jmedchem.7b00907 | Plasma | 18 |
| 29148806 | 10.1021/acs.jmedchem.7b00907 | Liver | 16 |
| 29148806 | 10.1021/acs.jmedchem.7b00907 | ADMET | 14 |
| 29148806 | 10.1021/acs.jmedchem.7b00907 | Bile acid receptor | 8 |
| 29148806 | 10.1021/acs.jmedchem.7b00907 | Mus musculus | 8 |
| 29148806 | 10.1021/acs.jmedchem.7b00907 | Canis familiaris | 8 |
| 34998040 | 10.1016/j.ejmech.2021.114089 | Bile acid receptor | 4 |
| 29148806 | 10.1021/acs.jmedchem.7b00907 | No relevant target | 2 |
| 29148806 | 10.1021/acs.jmedchem.7b00907 | G-protein coupled bile acid receptor 1 | 2 |
Data from ChEMBL 36 via Core Engine