Compound Detail
CHEMBL4116055
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COc1ccc(N(C)c2cnc(SCc3c(F)cc(OCCCS(=O)(=O)O)cc3F)n2-c2ccc(F)cc2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL4116055 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AUGWFSKMKLCJIL-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
623.7
MW (Da)
6.02
ALogP
9
HBA
1
HBD
103.1
PSA (Ų)
0.11
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 CHEMBL1255150 | EC50 | 9.3 | 9.3 | 0.5 | 1 |
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 7.4 | 7.4 | 40.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 | EC50 | = | 0.5 | nM | 9.3 | TGR5/CRE Luciferase Assay: In the following tables TGR5 activation by compounds ... | - |
| G-protein coupled bile acid receptor 1 | EC50 | = | 40.0 | nM | 7.4 | TGR5/CRE Luciferase Assay: In the following tables TGR5 activation by compounds ... | - |
Data from ChEMBL 36 via Core Engine