Compound Detail
CHEMBL4445722
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
Basic Information
| ChEMBL ID | CHEMBL4445722 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKSDGBPWVCMNGH-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
482.4
MW (Da)
7.72
ALogP
4
HBA
1
HBD
72.6
PSA (Ų)
0.29
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 5.85 | 5.85 | 1400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 53.0 | mL.min-1.g-1 | Mus musculus |
| T1/2 | 0.7333 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 1400.0 | nM | 5.85 | Transactivation of human FXR (unknown origin) expressed in HepG2 cells co-expres... | 30996771 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30996771 | 10.1021/acsmedchemlett.8b00423 | Bile acid receptor | 3 |
| 30996771 | 10.1021/acsmedchemlett.8b00423 | ADMET | 3 |
| 30996771 | 10.1021/acsmedchemlett.8b00423 | No relevant target | 1 |
| 30996771 | 10.1021/acsmedchemlett.8b00423 | G-protein coupled bile acid receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine