Compound Detail
CHEMBL4457303
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COc1ccc(F)c([C@H]2CC[C@H](COc3cccc([C@H](C4CC4)[C@@](C)(F)C(=O)O)c3)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL4457303 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OBSQOGHKCGMNEP-WLUNNBRASA-N |
2
Targets
4
Activities
1
Assay Types
7
PK Parameters
5
Publications
0
Known Names
Molecular Properties
458.6
MW (Da)
6.49
ALogP
3
HBA
1
HBD
55.8
PSA (Ų)
0.47
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 9.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Free fatty acid receptor 1 CHEMBL4422 | EC50 | 9.6 | 8.8467 | 0.2 | 3 |
| Free fatty acid receptor 1 CHEMBL1795180 | EC50 | 9.47 | 9.47 | 0.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 17.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1079.49 | nM | Rattus norvegicus |
| F | 92.1 | % | Rattus norvegicus |
| T1/2 | 0.055 | hr | Homo sapiens |
| T1/2 | 0.3333 | hr | Homo sapiens |
| T1/2 | 7.9 | hr | Rattus norvegicus |
| T1/2 | 4.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Free fatty acid receptor 1 | EC50 | = | 0.25 | nM | 9.6 | Agonist activity at human GPR40 expressed in HEK293 cells assessed as induction ... | 30655940 |
| Free fatty acid receptor 1 | EC50 | = | 0.34 | nM | 9.47 | Agonist activity at rat GPR40 expressed in HEK293 cells assessed as induction of... | 30655940 |
| Free fatty acid receptor 1 | EC50 | = | 3.1 | nM | 8.51 | Agonist activity at human GPR40 expressed in CHOK1 cells assessed as induction o... | 30655940 |
| Free fatty acid receptor 1 | EC50 | = | 3.7 | nM | 8.43 | Agonist activity at GPR40 in human islets assessed as induction of glucose-stimu... | 30655940 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30655940 | 10.1021/acsmedchemlett.8b00444 | ADMET | 23 |
| 30655940 | 10.1021/acsmedchemlett.8b00444 | Mus musculus | 9 |
| 30655940 | 10.1021/acsmedchemlett.8b00444 | Free fatty acid receptor 1 | 8 |
| 30655940 | 10.1021/acsmedchemlett.8b00444 | Cytochrome P450 | 2 |
| 30655940 | 10.1021/acsmedchemlett.8b00444 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine