Compound Detail
CHEMBL3794111
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COc1ccc(C(C)(C)c2cnc(SCCOc3ccc(-n4cncn4)cc3)n2-c2ccc(F)cc2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL3794111 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LVLNGDKAGPDLKS-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
559.7
MW (Da)
6.11
ALogP
9
HBA
0
HBD
76.2
PSA (Ų)
0.14
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 7.78 | 7.78 | 16.8 | 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 | = | 16.8 | nM | 7.78 | Agonist activity at human TGR5 expressed in CHO-K1 cells after 5 hrs by lucifera... | 26819665 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26819665 | 10.1021/acsmedchemlett.5b00323 | G-protein coupled bile acid receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine