Compound Detail
CHEMBL77166
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COc1ccc(C(OCCN2CCCC(C(=O)O)C2)(c2ccccc2)c2cccc(C(F)(F)F)c2)cc1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL77166 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JLPFRSGXRAQFON-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
581.5
MW (Da)
6.84
ALogP
4
HBA
1
HBD
59.0
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL1903 | IC50 | 4.14 | 4.14 | 73000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium- and chloride-dependent GABA transporter 1 | IC50 | = | 73000.0 | nM | 4.14 | Inhibitory activity against human GABA transporter-1 (hGAT1) | 8057281 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8057281 | 10.1021/jm00041a012 | Sodium- and chloride-dependent GABA transporter 1 | 1 |
| 8057281 | 10.1021/jm00041a012 | Sodium- and chloride-dependent GABA transporter 2 | 1 |
| 8057281 | 10.1021/jm00041a012 | Sodium- and chloride-dependent GABA transporter 3 | 1 |
| 8057281 | 10.1021/jm00041a012 | Sodium- and chloride-dependent betaine transporter | 1 |
Data from ChEMBL 36 via Core Engine