Compound Detail
CHEMBL4087611
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COc1ccc(N(C)c2cnc(SCc3c(F)cc(OCCCN(CCS(=O)(=O)O)CCS(=O)(=O)O)cc3F)n2-c2ccc(F)cc2)cc1OC.N.N
Basic Information
| ChEMBL ID | CHEMBL4087611 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JZNRCJHCZVFOEX-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4117342 |
| Active Moiety | CHEMBL4117342 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
774.9
MW (Da)
5.21
ALogP
12
HBA
2
HBD
160.7
PSA (Ų)
0.07
QED
3
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 CHEMBL1255150 | EC50 | 9.52 | 9.52 | 0.3 | 1 |
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 7.11 | 7.11 | 77.0 | 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 | = | 0.3 | nM | 9.52 | Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accu... | 28414465 |
| G-protein coupled bile acid receptor 1 | EC50 | = | 77.0 | nM | 7.11 | Agonist activity at human TGR5 transfected in HEK293 cells assessed as cAMP accu... | 28414465 |
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