Compound Detail
CHEMBL2163923
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Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL2163923 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BZCALJIHZVNMGJ-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
524.6
MW (Da)
5.31
ALogP
6
HBA
1
HBD
99.1
PSA (Ų)
0.34
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Free fatty acid receptor 1 CHEMBL4422 | EC50 | 7.66 | 7.61 | 21.9 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Free fatty acid receptor 1 | EC50 | = | 21.88 | nM | 7.66 | Agonist activity at human GPR40 expressed in Flp-InTM T-RexTM HEK293 cells asses... | 22724451 |
| Free fatty acid receptor 1 | EC50 | = | 25.7 | nM | 7.59 | Agonist activity at human GPR40 expressed in Flp-InTM T-RexTM HEK293 cells asses... | 22724451 |
| Free fatty acid receptor 1 | EC50 | = | 26.0 | nM | 7.58 | Agonist activity at human GPR40 expressed in Flp-InTM T-RexTM HEK293 cells asses... | 22724451 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22724451 | 10.1021/jm3002026 | Free fatty acid receptor 1 | 4 |
| 22724451 | 10.1021/jm3002026 | Free fatty acid receptor 4 | 2 |
| 22724451 | 10.1021/jm3002026 | Liver microsomes | 1 |
| 22724451 | 10.1021/jm3002026 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine