Compound Detail
CHEMBL600415
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CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCN3CCCC3)cc2)CC(C)(C)c2c1[nH]c1ccccc21
Basic Information
| ChEMBL ID | CHEMBL600415 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRXCTWLCXFMYNA-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
515.6
MW (Da)
5.37
ALogP
5
HBA
1
HBD
74.9
PSA (Ų)
0.43
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 6.16 | 6.16 | 698.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.3667 | hr | Homo sapiens |
| T1/2 | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 698.0 | nM | 6.16 | 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 | Bile acid receptor | 2 |
| 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