Compound Detail
CHEMBL2152070
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COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2C2=CCCC2(C)C)c1
Basic Information
| ChEMBL ID | CHEMBL2152070 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CHEANNSDVJOIBS-MHZLTWQESA-N |
2
Targets
15
Activities
2
Assay Types
30
PK Parameters
20
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
8.25
ALogP
3
HBA
1
HBD
55.8
PSA (Ų)
0.30
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 14 meas. best 8.46
Kd 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Free fatty acid receptor 1 CHEMBL4422 | EC50 | 8.46 | 6.9162 | 3.5 | 13 |
| Free fatty acid receptor 1 CHEMBL4422 | Kd | 8.3 | 8.3 | 5.0 | 1 |
| Free fatty acid receptor 1 CHEMBL1795180 | EC50 | 7.94 | 7.94 | 11.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 7771.06 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 9675.23 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 3.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 15.17 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 13.5 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 13.5 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 15.17 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 15.17 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 15.17 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 13.5 | mL.min-1.kg-1 | Macaca fascicularis |
| Cmax | 14000.0 | nM | Mus musculus |
| Cmax | 3600.0 | nM | Rattus norvegicus |
| Cmax | 5100.0 | nM | Macaca fascicularis |
| F | 100.0 | % | Mus musculus |
| F | 72.0 | % | Rattus norvegicus |
| F | 71.0 | % | Macaca fascicularis |
| F | 71.0 | % | Macaca fascicularis |
| F | 15.0 | % | Rattus norvegicus |
| F | 15.0 | % | Rattus norvegicus |
| F | 72.0 | % | Rattus norvegicus |
| F | 71.0 | % | Macaca fascicularis |
| Fu | 0.01 | - | Rattus norvegicus |
| Fu | 0.012 | - | Macaca fascicularis |
| T1/2 | 2.0 | hr | Mus musculus |
| T1/2 | 1.8 | hr | Rattus norvegicus |
| T1/2 | 2.1 | hr | Macaca fascicularis |
| T1/2 | 2.1 | hr | Macaca fascicularis |
| T1/2 | 1.8 | hr | Rattus norvegicus |
| T1/2 | 1.8 | hr | Rattus norvegicus |
| T1/2 | 1.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine