Compound Detail
CHEMBL78166
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Basic Information
| ChEMBL ID | CHEMBL78166 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WARULQPHNNRCJG-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
475.6
MW (Da)
4.81
ALogP
5
HBA
1
HBD
68.2
PSA (Ų)
0.42
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium- and chloride-dependent GABA transporter 3 CHEMBL5208 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL1903 | IC50 | 4.37 | 4.37 | 43000.0 | 1 |
| Sodium- and chloride-dependent GABA transporter 2 CHEMBL4889 | IC50 | 4.21 | 4.21 | 62000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium- and chloride-dependent GABA transporter 3 | IC50 | = | 25000.0 | nM | 4.6 | Inhibitory activity against human sodium and chloride dependent GABA transporter... | 8057281 |
| Sodium- and chloride-dependent GABA transporter 1 | IC50 | = | 43000.0 | nM | 4.37 | Inhibitory activity against human GABA transporter-1 (hGAT1) | 8057281 |
| Sodium- and chloride-dependent GABA transporter 2 | IC50 | = | 62000.0 | nM | 4.21 | Inhibitory activity against rat GABA transporter-2 (rGAT2) | 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