Compound Detail
CHEMBL3794175
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Basic Information
| ChEMBL ID | CHEMBL3794175 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGCFQZZMKMQQAL-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
5
PK Parameters
5
Publications
0
Known Names
Molecular Properties
515.0
MW (Da)
7.44
ALogP
5
HBA
0
HBD
36.3
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 7.77 | 7.77 | 17.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 73.48 | ng.hr.mL-1 | Mus musculus |
| CL | 45.52 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 100.48 | nM | Mus musculus |
| F | 7.0 | % | Mus musculus |
| T1/2 | 0.76 | 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 | = | 17.08 | nM | 7.77 | Agonist activity at human TGR5 expressed in CHO-K1 cells after 5 hrs by lucifera... | 26819665 |
| G-protein coupled bile acid receptor 1 | EC50 | = | 17.08 | nM | 7.77 | Agonist activity at human TGR5 expressed in CHOK1 cells after 5 hrs by luciferas... | 29655980 |
| G-protein coupled bile acid receptor 1 | EC50 | = | 17.0 | nM | 7.77 | Agonist activity at TGR5 in human STC1 cells assessed as increase in GLP-1 secre... | 26878262 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26819665 | 10.1021/acsmedchemlett.5b00323 | Mus musculus | 6 |
| 26878262 | 10.1021/acs.jmedchem.5b00342 | G-protein coupled bile acid receptor 1 | 3 |
| 26819665 | 10.1021/acsmedchemlett.5b00323 | G-protein coupled bile acid receptor 1 | 1 |
| 29655980 | 10.1016/j.bmcl.2018.04.011 | G-protein coupled bile acid receptor 1 | 1 |
| 38691888 | 10.1016/j.ejmech.2024.116462 | G-protein coupled bile acid receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine