Compound Detail
CHEMBL3353742
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Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1
Basic Information
| ChEMBL ID | CHEMBL3353742 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FFESQJJZHZLRHA-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
8
PK Parameters
7
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
4.97
ALogP
6
HBA
1
HBD
99.1
PSA (Ų)
0.34
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Free fatty acid receptor 1 CHEMBL4422 | EC50 | 7.21 | 7.21 | 62.3 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5340.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 1.833 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 2264.85 | nM | Rattus norvegicus |
| F | 63.0 | % | Rattus norvegicus |
| T1/2 | 4.15 | hr | Rattus norvegicus |
| T1/2 | 3.27 | hr | Rattus norvegicus |
| Tmax | 1.0 | hr | Rattus norvegicus |
| Vd | 0.26 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Free fatty acid receptor 1 | EC50 | = | 62.3 | nM | 7.21 | Agonist activity at human FFA1 expressed in CHO cells assessed as increase in in... | 25481394 |
| Free fatty acid receptor 1 | EC50 | = | 62.3 | nM | 7.21 | Agonist activity at human FFA1 expressed in CHO cells assessed as induction of r... | 26420383 |
| Free fatty acid receptor 1 | EC50 | = | 62.3 | nM | 7.21 | Agonist activity at human FFA1 receptor expressed in CHO cells assessed as incre... | 26482570 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25481394 | 10.1016/j.bmc.2014.11.016 | Rattus norvegicus | 8 |
| 25481394 | 10.1016/j.bmc.2014.11.016 | Mus musculus | 4 |
| 26420383 | 10.1016/j.bmc.2015.09.010 | Free fatty acid receptor 1 | 3 |
| 25481394 | 10.1016/j.bmc.2014.11.016 | Free fatty acid receptor 1 | 2 |
| 26482570 | 10.1016/j.bmc.2015.10.011 | Free fatty acid receptor 1 | 2 |
| 26420383 | 10.1016/j.bmc.2015.09.010 | No relevant target | 1 |
| 26482570 | 10.1016/j.bmc.2015.10.011 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine