Compound Detail
CHEMBL3898962
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COc1cc(OC2CCC2)nc(-c2ccc3c(c2)CC[C@H]([C@@H]2C[C@H]2C(=O)O)O3)c1F
Basic Information
| ChEMBL ID | CHEMBL3898962 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IVDMPMHSOXBAHC-JFIYKMOQSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
413.4
MW (Da)
4.24
ALogP
5
HBA
1
HBD
77.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Free fatty acid receptor 4 CHEMBL5339 | EC50 | 8.11 | 7.93 | 7.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Free fatty acid receptor 4 | EC50 | = | 7.8 | nM | 8.11 | Agonist activity at human GPR120 short isoform expressed in CHOK1 cells assessed... | 28105282 |
| Free fatty acid receptor 4 | EC50 | = | 18.0 | nM | 7.75 | Agonist activity at human GPR120 short isoform expressed in CHOK1 cells assessed... | 28105282 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28105282 | 10.1021/acsmedchemlett.6b00394 | Free fatty acid receptor 4 | 3 |
| 28105282 | 10.1021/acsmedchemlett.6b00394 | Free fatty acid receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine