Compound Detail
CHEMBL4104359
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
COc1ccc(N(C)c2cnc(SCc3c(F)cc(C#CCN(C)C)cc3F)n2-c2ccc(F)cc2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL4104359 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VAEQURLTVRZWMG-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
566.6
MW (Da)
6.28
ALogP
7
HBA
0
HBD
42.8
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 CHEMBL1255150 | EC50 | 8.4 | 8.1867 | 4.0 | 3 |
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 7.15 | 6.96 | 71.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 | EC50 | = | 4.0 | nM | 8.4 | TGR5/CRE Luciferase Assay: In the following tables TGR5 activation by compounds ... | - |
| G-protein coupled bile acid receptor 1 | EC50 | = | 4.1 | nM | 8.39 | Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accu... | 28414465 |
| G-protein coupled bile acid receptor 1 | EC50 | = | 17.0 | nM | 7.77 | TGR5/CRE Luciferase Assay: In the following tables TGR5 activation by compounds ... | - |
| G-protein coupled bile acid receptor 1 | EC50 | = | 71.0 | nM | 7.15 | Agonist activity at human TGR5 transfected in HEK293 cells assessed as cAMP accu... | 28414465 |
| G-protein coupled bile acid receptor 1 | EC50 | = | 71.0 | nM | 7.15 | TGR5/CRE Luciferase Assay: In the following tables TGR5 activation by compounds ... | - |
| G-protein coupled bile acid receptor 1 | EC50 | = | 260.0 | nM | 6.58 | 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 | G-protein coupled bile acid receptor 1 | 4 |
Data from ChEMBL 36 via Core Engine