Compound Detail
CHEMBL5431496
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Basic Information
| ChEMBL ID | CHEMBL5431496 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQZIIVGAEDLVIH-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
448.0
MW (Da)
4.74
ALogP
3
HBA
2
HBD
58.4
PSA (Ų)
0.47
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA transporter 2 CHEMBL4228 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| GABA transporter 4 CHEMBL3699 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA transporter 2 | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of mouse GAT2 | 37837674 |
| GABA transporter 4 | IC50 | = | 9000.0 | nM | 5.05 | Inhibition of mouse GAT4 | 37837674 |
| Unchecked | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of mouse GAT3 | 37837674 |
| Sodium- and chloride-dependent GABA transporter 1 | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of mouse GAT1 | 37837674 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37837674 | 10.1016/j.ejmech.2023.115832 | Sodium- and chloride-dependent GABA transporter 1 | 1 |
| 37837674 | 10.1016/j.ejmech.2023.115832 | GABA transporter 2 | 1 |
| 37837674 | 10.1016/j.ejmech.2023.115832 | Unchecked | 1 |
| 37837674 | 10.1016/j.ejmech.2023.115832 | GABA transporter 4 | 1 |
Data from ChEMBL 36 via Core Engine