Compound Detail
CHEMBL5410722
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Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc([S@@+]([O-])CC(=O)O)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL5410722 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XIDMKNUCSPAINJ-DHUJRADRSA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
530.7
MW (Da)
4.56
ALogP
6
HBA
1
HBD
113.0
PSA (Ų)
0.27
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Free fatty acid receptor 1 CHEMBL4422 | EC50 | 7.32 | 7.32 | 47.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.4 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 6.1 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 3.252 | hr | Rattus norvegicus |
| T1/2 | 3.803 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Free fatty acid receptor 1 | EC50 | = | 47.65 | nM | 7.32 | Agonist activity at human GPR40 expressed in HEK293 cells by Fluo4-AM dye based ... | 36933395 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36933395 | 10.1016/j.ejmech.2023.115267 | ADMET | 4 |
| 36933395 | 10.1016/j.ejmech.2023.115267 | Free fatty acid receptor 1 | 2 |
| 36933395 | 10.1016/j.ejmech.2023.115267 | Hepatocyte | 2 |
| 36933395 | 10.1016/j.ejmech.2023.115267 | Free fatty acid receptor 4 | 1 |
| 36933395 | 10.1016/j.ejmech.2023.115267 | Peroxisome proliferator-activated receptor gamma | 1 |
| 36933395 | 10.1016/j.ejmech.2023.115267 | Mus musculus | 1 |
| 36933395 | 10.1016/j.ejmech.2023.115267 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine