Compound Detail
CHEMBL4084668
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Basic Information
| ChEMBL ID | CHEMBL4084668 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DEBXSGITWCYLOY-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
485.5
MW (Da)
6.37
ALogP
6
HBA
0
HBD
39.5
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 CHEMBL1255150 | EC50 | 9.1 | 9.05 | 0.8 | 2 |
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 7.46 | 7.435 | 35.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1287.0 | mL.min-1.g-1 | Mus musculus |
| T1/2 | 0.01167 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 | EC50 | = | 0.8 | nM | 9.1 | Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accu... | 28414465 |
| G-protein coupled bile acid receptor 1 | EC50 | = | 1.0 | nM | 9.0 | TGR5/CRE Luciferase Assay: In the following tables TGR5 activation by compounds ... | - |
| G-protein coupled bile acid receptor 1 | EC50 | = | 35.0 | nM | 7.46 | Agonist activity at human TGR5 transfected in HEK293 cells assessed as cAMP accu... | 28414465 |
| G-protein coupled bile acid receptor 1 | EC50 | = | 39.0 | nM | 7.41 | TGR5/CRE Luciferase Assay: In the following tables TGR5 activation by compounds ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28414465 | 10.1021/acs.jmedchem.6b01873 | ADMET | 6 |
| 28414465 | 10.1021/acs.jmedchem.6b01873 | G-protein coupled bile acid receptor 1 | 4 |
| 28414465 | 10.1021/acs.jmedchem.6b01873 | No relevant target | 2 |
| 28414465 | 10.1021/acs.jmedchem.6b01873 | Liver | 2 |
| 28414465 | 10.1021/acs.jmedchem.6b01873 | Unchecked | 1 |
| 28414465 | 10.1021/acs.jmedchem.6b01873 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine