Compound Detail
CHEMBL589766
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CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCCN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1cc(F)ccc21
Basic Information
| ChEMBL ID | CHEMBL589766 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PIVQVFFIZHFKHL-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
18
PK Parameters
8
Publications
0
Known Names
Molecular Properties
563.7
MW (Da)
5.13
ALogP
6
HBA
1
HBD
84.1
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 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL5343 | EC50 | 7.28 | 7.28 | 52.0 | 1 |
| Bile acid receptor CHEMBL2047 | EC50 | 7.06 | 7.06 | 88.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1722.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 370.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 960.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 361.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 29.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 52.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 143.7 | nM | Mus musculus |
| Cmax | 120.64 | nM | Rattus norvegicus |
| F | 21.0 | % | Mus musculus |
| F | 38.0 | % | Rattus norvegicus |
| T1/2 | 0.5 | hr | Homo sapiens |
| T1/2 | 0.4833 | hr | Mus musculus |
| T1/2 | 6.3 | hr | Mus musculus |
| T1/2 | 6.4 | hr | Mus musculus |
| T1/2 | 6.3 | hr | Rattus norvegicus |
| T1/2 | 3.2 | hr | Rattus norvegicus |
| Tmax | 1.0 | hr | Mus musculus |
| Tmax | 2.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 52.0 | nM | 7.28 | Agonist activity at mouse FXR-LBD expressed in HEL293 cells by Gal4-luciferase a... | 20095622 |
| Bile acid receptor | EC50 | = | 88.0 | nM | 7.06 | Agonist activity at human FXR-LBD expressed in HEL293 cells by Gal4-luciferase a... | 20095622 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20095622 | 10.1021/jm901650u | Mus musculus | 11 |
| 20095622 | 10.1021/jm901650u | Rattus norvegicus | 8 |
| 20095622 | 10.1021/jm901650u | Rhesus monkey | 7 |
| 20095622 | 10.1021/jm901650u | Bile acid receptor | 4 |
| 20095622 | 10.1021/jm901650u | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 20095622 | 10.1021/jm901650u | Liver microsomes | 1 |
| 20095622 | 10.1021/jm901650u | ADMET | 1 |
| 20095622 | 10.1021/jm901650u | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine