Compound Detail
CHEMBL601221
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1cc(F)ccc21
Basic Information
| ChEMBL ID | CHEMBL601221 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQJXATYHWGVGKI-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
18
PK Parameters
7
Publications
0
Known Names
Molecular Properties
549.6
MW (Da)
4.74
ALogP
6
HBA
1
HBD
84.1
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 7.0 | 7.0 | 99.0 | 1 |
| Bile acid receptor CHEMBL5343 | EC50 | 6.73 | 6.73 | 188.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6699.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 193.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1256.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 781.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 40.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 64.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 2050.43 | nM | Mus musculus |
| Cmax | 63.68 | nM | Rattus norvegicus |
| F | 53.0 | % | Mus musculus |
| F | 25.0 | % | Rattus norvegicus |
| T1/2 | 0.4167 | hr | Homo sapiens |
| T1/2 | 0.1167 | hr | Mus musculus |
| T1/2 | 5.5 | hr | Mus musculus |
| T1/2 | 4.0 | hr | Rattus norvegicus |
| T1/2 | 5.6 | hr | Mus musculus |
| T1/2 | 8.0 | hr | Rattus norvegicus |
| Tmax | 1.0 | hr | Mus musculus |
| Tmax | 1.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 99.0 | nM | 7.0 | Agonist activity at human FXR-LBD expressed in HEL293 cells by Gal4-luciferase a... | 20095622 |
| Bile acid receptor | EC50 | = | 188.0 | nM | 6.73 | Agonist activity at mouse 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 | 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