Compound Detail
CHEMBL3289581
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Basic Information
| ChEMBL ID | CHEMBL3289581 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HPYIRDDXPIEZRB-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
474.1
MW (Da)
5.27
ALogP
3
HBA
2
HBD
58.4
PSA (Ų)
0.47
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.98
Ki 1 meas. best 4.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA transporter 2 CHEMBL4228 | IC50 | 4.98 | 4.98 | 10471.3 | 1 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | IC50 | 4.96 | 4.96 | 10964.8 | 1 |
| GABA transporter 4 CHEMBL3699 | IC50 | 4.92 | 4.92 | 12022.6 | 1 |
| GABA transporter 3 CHEMBL5205 | IC50 | 4.89 | 4.89 | 12882.5 | 1 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | Ki | 4.62 | 4.62 | 23988.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA transporter 2 | IC50 | = | 10471.29 | nM | 4.98 | Inhibition of mouse GAT2 expressed in HEK293 cells assessed as decrease in [3H]G... | 24973660 |
| Sodium- and chloride-dependent GABA transporter 1 | IC50 | = | 10964.78 | nM | 4.96 | Inhibition of mouse GAT1 expressed in HEK293 cells assessed as decrease in [3H]G... | 24973660 |
| GABA transporter 4 | IC50 | = | 12022.64 | nM | 4.92 | Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]G... | 24973660 |
| GABA transporter 3 | IC50 | = | 12882.5 | nM | 4.89 | Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]G... | 24973660 |
| Sodium- and chloride-dependent GABA transporter 1 | Ki | = | 23988.33 | nM | 4.62 | Displacement of NO711 from mouse GAT1 expressed in HEK293 cells by LC-MS/MS anal... | 24973660 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24973660 | 10.1016/j.ejmech.2014.06.024 | Sodium- and chloride-dependent GABA transporter 1 | 2 |
| 24973660 | 10.1016/j.ejmech.2014.06.024 | GABA transporter 2 | 1 |
| 24973660 | 10.1016/j.ejmech.2014.06.024 | GABA transporter 3 | 1 |
| 24973660 | 10.1016/j.ejmech.2014.06.024 | GABA transporter 4 | 1 |
| 24973660 | 10.1016/j.ejmech.2014.06.024 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine