Compound Detail
CHEMBL3289294
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Basic Information
| ChEMBL ID | CHEMBL3289294 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SVCHNOJXGIGLPN-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
456.6
MW (Da)
3.74
ALogP
4
HBA
2
HBD
61.6
PSA (Ų)
0.52
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.74
Ki 1 meas. best 4.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA transporter 3 CHEMBL5205 | IC50 | 4.74 | 4.74 | 18197.0 | 1 |
| GABA transporter 4 CHEMBL3699 | IC50 | 4.63 | 4.63 | 23442.3 | 1 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | IC50 | 4.55 | 4.55 | 28183.8 | 1 |
| GABA transporter 2 CHEMBL4228 | IC50 | 4.52 | 4.52 | 30199.5 | 1 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | Ki | 4.2 | 4.2 | 63095.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA transporter 3 | IC50 | = | 18197.01 | nM | 4.74 | Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]G... | 24973660 |
| GABA transporter 4 | IC50 | = | 23442.29 | nM | 4.63 | Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]G... | 24973660 |
| Sodium- and chloride-dependent GABA transporter 1 | IC50 | = | 28183.83 | nM | 4.55 | Inhibition of mouse GAT1 expressed in HEK293 cells assessed as decrease in [3H]G... | 24973660 |
| GABA transporter 2 | IC50 | = | 30199.52 | nM | 4.52 | Inhibition of mouse GAT2 expressed in HEK293 cells assessed as decrease in [3H]G... | 24973660 |
| Sodium- and chloride-dependent GABA transporter 1 | Ki | = | 63095.73 | nM | 4.2 | 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