Compound Detail
CHEMBL604126
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Basic Information
| ChEMBL ID | CHEMBL604126 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZAMASFSDWVSMSY-UHFFFAOYSA-N |
1
Targets
5
Activities
2
Assay Types
6
PK Parameters
6
Publications
0
Known Names
Molecular Properties
416.8
MW (Da)
4.75
ALogP
5
HBA
1
HBD
68.3
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.0
Ki 1 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Free fatty acid receptor 1 CHEMBL4422 | EC50 | 8.0 | 7.2675 | 10.0 | 4 |
| Free fatty acid receptor 1 CHEMBL4422 | Ki | 7.16 | 7.16 | 69.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 18.0 | uM.hr.Kg/mg | Mus musculus |
| CL | 1.9 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 1400.0 | nM | Mus musculus |
| F | 100.0 | % | Mus musculus |
| T1/2 | 5.1 | hr | Mus musculus |
| Tmax | 3.0 | 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 | = | 10.0 | nM | 8.0 | Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA | 20064714 |
| Free fatty acid receptor 1 | EC50 | = | 54.95 | nM | 7.26 | Agonist activity at human C-terminal eYFP-tagged FFA1 receptor expressed in HEK-... | 27074625 |
| Free fatty acid receptor 1 | Ki | = | 69.18 | nM | 7.16 | Displacement of 3-(2-Fluoro-4-((2'-methyl-4'-(2-(2-((7-nitrobenzo[c][1,2,5]-oxad... | 27074625 |
| Free fatty acid receptor 1 | EC50 | = | 87.1 | nM | 7.06 | Agonist activity at human FFA1 receptor expressed in human 1321N1 cells assessed... | 21854074 |
| Free fatty acid receptor 1 | EC50 | = | 177.83 | nM | 6.75 | Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium m... | 24900217 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20064714 | 10.1016/j.bmcl.2009.10.052 | Mus musculus | 11 |
| 27074625 | 10.1021/acs.jmedchem.6b00202 | Free fatty acid receptor 1 | 3 |
| 24900217 | 10.1021/ml100106c | Free fatty acid receptor 1 | 2 |
| - | 10.6019/CHEMBL3301361 | ADMET | 2 |
| 20064714 | 10.1016/j.bmcl.2009.10.052 | Free fatty acid receptor 1 | 1 |
| 21854074 | 10.1021/jm2005699 | Free fatty acid receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine