Compound Detail
CHEMBL4166892
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CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(C(=O)N[C@H]3CCCc4ccccc43)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4166892 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSPKUWYYMSXUEV-LSYYVWMOSA-N |
3
Targets
3
Activities
1
Assay Types
6
PK Parameters
3
Publications
0
Known Names
Molecular Properties
467.6
MW (Da)
5.65
ALogP
3
HBA
2
HBD
75.6
PSA (Ų)
0.42
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Free fatty acid receptor 1 CHEMBL1795180 | EC50 | 7.55 | 7.55 | 28.0 | 1 |
| Free fatty acid receptor 1 CHEMBL4422 | EC50 | 7.41 | 7.41 | 39.0 | 1 |
| Free fatty acid receptor 1 CHEMBL5411 | EC50 | 7.38 | 7.38 | 42.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3760.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 8062.96 | nM | Mus musculus |
| T1/2 | 3.567 | hr | Homo sapiens |
| T1/2 | 3.0 | hr | Mus musculus |
| T1/2 | 0.45 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Free fatty acid receptor 1 | EC50 | = | 28.0 | nM | 7.55 | Agonist activity at rat GPR40 | 29705709 |
| Free fatty acid receptor 1 | EC50 | = | 39.0 | nM | 7.41 | Agonist activity at human GPR40 expressed in HEK293 cells assessed as increase i... | 29705709 |
| Free fatty acid receptor 1 | EC50 | = | 42.0 | nM | 7.38 | Agonist activity at mouse GPR40 | 29705709 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29705709 | 10.1016/j.ejmech.2018.04.023 | ADMET | 6 |
| 29705709 | 10.1016/j.ejmech.2018.04.023 | Mus musculus | 4 |
| 29705709 | 10.1016/j.ejmech.2018.04.023 | Free fatty acid receptor 1 | 3 |
Data from ChEMBL 36 via Core Engine