Compound Detail
CHEMBL4794409
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COc1ccc(C(=O)N(CC(C)(C)C)c2cccc(C)n2)c(N2CCC(COc3cc([C@@H](CC(=O)O)C4CC4)ccn3)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL4794409 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVRXREQIOCYUKN-PMERELPUSA-N |
1
Targets
2
Activities
1
Assay Types
12
PK Parameters
6
Publications
0
Known Names
Molecular Properties
614.8
MW (Da)
6.75
ALogP
7
HBA
1
HBD
105.1
PSA (Ų)
0.24
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Free fatty acid receptor 1 CHEMBL4422 | EC50 | 7.92 | 7.92 | 12.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 626.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 126.6 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 98.7 | ng.hr.mL-1 | Mus musculus |
| CL | 24.63 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 43.07 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 226.09 | nM | Rattus norvegicus |
| Cmax | 32.37 | nM | Rattus norvegicus |
| Cmax | 54.0 | nM | Mus musculus |
| F | 16.0 | % | Rattus norvegicus |
| F | 26.0 | % | Mus musculus |
| MRT | 4.1 | hr | Rattus norvegicus |
| MRT | 2.3 | 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 | = | 12.0 | nM | 7.92 | Agonist activity at human GPR40 expressed in CHO cells incubated for 60 mins by ... | 32900194 |
| Free fatty acid receptor 1 | EC50 | = | 12.0 | nM | 7.92 | Agonist activity at FFA1 (unknown origin) | 36343410 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32900194 | 10.1021/acs.jmedchem.0c00843 | ADMET | 14 |
| 32900194 | 10.1021/acs.jmedchem.0c00843 | Rattus norvegicus | 4 |
| 32900194 | 10.1021/acs.jmedchem.0c00843 | Free fatty acid receptor 1 | 2 |
| 32900194 | 10.1021/acs.jmedchem.0c00843 | HepG2 | 1 |
| 32900194 | 10.1021/acs.jmedchem.0c00843 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 36343410 | 10.1016/j.ejmech.2022.114883 | Free fatty acid receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine