Compound Detail
CHEMBL4116110
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#CC[N+](C)(C)C)cc3F)n2-c2ccc(F)cc2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL4116110 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LZTYXNALZMPMDG-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
581.7
MW (Da)
6.42
ALogP
6
HBA
0
HBD
39.5
PSA (Ų)
0.13
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 CHEMBL1255150 | EC50 | 8.15 | 8.15 | 7.0 | 1 |
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 6.75 | 6.75 | 177.0 | 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 | = | 7.0 | nM | 8.15 | TGR5/CRE Luciferase Assay: In the following tables TGR5 activation by compounds ... | - |
| G-protein coupled bile acid receptor 1 | EC50 | = | 177.0 | nM | 6.75 | TGR5/CRE Luciferase Assay: In the following tables TGR5 activation by compounds ... | - |
Data from ChEMBL 36 via Core Engine