Compound Detail
CHEMBL4588863
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Basic Information
| ChEMBL ID | CHEMBL4588863 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GEWMZQKEIXGPNU-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
512.4
MW (Da)
7.63
ALogP
5
HBA
1
HBD
81.8
PSA (Ų)
0.25
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 6.34 | 6.095 | 460.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 35.0 | mL.min-1.g-1 | Mus musculus |
| T1/2 | 1.1 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 460.0 | nM | 6.34 | Transactivation of human FXR (unknown origin) expressed in HepG2 cells co-expres... | 30996771 |
| Bile acid receptor | EC50 | = | 1400.0 | nM | 5.85 | Agonist activity at FXR in human HepG2 cells by luciferase reporter assay | 34889100 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30996771 | 10.1021/acsmedchemlett.8b00423 | Bile acid receptor | 4 |
| 30996771 | 10.1021/acsmedchemlett.8b00423 | ADMET | 3 |
| 34889100 | 10.1021/acs.jmedchem.1c01017 | Bile acid receptor | 2 |
| 30996771 | 10.1021/acsmedchemlett.8b00423 | No relevant target | 1 |
| 30996771 | 10.1021/acsmedchemlett.8b00423 | Oxysterols receptor LXR-alpha | 1 |
| 30996771 | 10.1021/acsmedchemlett.8b00423 | Oxysterols receptor LXR-beta | 1 |
| 30996771 | 10.1021/acsmedchemlett.8b00423 | Peroxisome proliferator-activated receptor gamma | 1 |
| 30996771 | 10.1021/acsmedchemlett.8b00423 | G-protein coupled bile acid receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine