Compound Detail
CHEMBL3883407
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COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL3883407 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKLYSRCTBBMCDZ-ZZHFZYNASA-N |
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
6.54
ALogP
3
HBA
1
HBD
55.8
PSA (Ų)
0.45
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Free fatty acid receptor 1 CHEMBL4422 | EC50 | 8.15 | 6.72 | 7.0 | 6 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Free fatty acid receptor 1 | EC50 | = | 7.0 | nM | 8.15 | Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed a... | 30034601 |
| Free fatty acid receptor 1 | EC50 | = | 18.0 | nM | 7.75 | Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed... | 28197316 |
| Free fatty acid receptor 1 | EC50 | = | 36.0 | nM | 7.44 | Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed... | 28197316 |
| Free fatty acid receptor 1 | EC50 | = | 1227.0 | nM | 5.91 | Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed a... | 30034601 |
| Free fatty acid receptor 1 | EC50 | = | 1690.0 | nM | 5.77 | Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed... | 28197316 |
| Free fatty acid receptor 1 | EC50 | = | 5010.0 | nM | 5.3 | Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed... | 28197316 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28197316 | 10.1021/acsmedchemlett.6b00443 | Free fatty acid receptor 1 | 8 |
| 30034601 | 10.1021/acsmedchemlett.8b00149 | Free fatty acid receptor 1 | 4 |
Data from ChEMBL 36 via Core Engine