Compound Detail
CHEMBL594213
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Basic Information
| ChEMBL ID | CHEMBL594213 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZSHXWEIQLMBKTH-FQEVSTJZSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
335.4
MW (Da)
4.45
ALogP
2
HBA
1
HBD
40.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.4 | 5.295 | 396.0 | 2 |
| GABA transporter 3 CHEMBL5205 | IC50 | 4.19 | 4.19 | 64800.0 | 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 | = | 400.0 | nM | 6.4 | Inhibition of GAT1 in mouse D8 cells assessed as [3H]GABA transport by liquid sc... | 19703775 |
| Unchecked | IC50 | = | 396.0 | nM | 6.4 | Inhibition of GAT1-mediated [3H]GABA uptake in bovine brain stem | 20219271 |
| GABA transporter 3 | IC50 | = | 64800.0 | nM | 4.19 | Inhibition of GAT3 in mouse D8 cells assessed as [3H]GABA transport by liquid sc... | 19703775 |
| Unchecked | IC50 | = | 64800.0 | nM | 4.19 | Inhibition of GAT3-mediated [3H]GABA uptake in bovine brain stem | 20219271 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20219271 | 10.1016/j.ejmech.2010.02.029 | Unchecked | 2 |
| 19703775 | 10.1016/j.bmc.2009.08.010 | Sodium- and chloride-dependent GABA transporter 1 | 1 |
| 19703775 | 10.1016/j.bmc.2009.08.010 | GABA transporter 3 | 1 |
Data from ChEMBL 36 via Core Engine