Compound Detail
CHEMBL4646784
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COc1ccc(F)c(-c2ncc(COc3ccc([C@@H](CC(=O)O)C4CC4)cc3)nc2OCCC(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL4646784 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SBMJHYCVGXVXJA-NRFANRHFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
534.5
MW (Da)
6.17
ALogP
6
HBA
1
HBD
90.8
PSA (Ų)
0.28
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Free fatty acid receptor 1 CHEMBL4422 | EC50 | 8.22 | 8.22 | 6.0 | 1 |
| Free fatty acid receptor 4 CHEMBL5339 | EC50 | 8.22 | 8.22 | 6.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Free fatty acid receptor 4 | EC50 | = | 6.0 | nM | 8.22 | Agonist activity at GPR120 (unknown origin) | 32008883 |
| Free fatty acid receptor 1 | EC50 | = | 6.0 | nM | 8.22 | Agonist activity at human GPR40 expressed in HEK293 cells incubated for 1 hrs by... | 29751237 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32008883 | 10.1016/j.bmc.2019.115263 | Free fatty acid receptor 4 | 1 |
| 29751237 | 10.1016/j.ejmech.2018.04.061 | Free fatty acid receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine