Compound Detail
CHEMBL77626
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Basic Information
| ChEMBL ID | CHEMBL77626 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXQKSMSLZVKQBI-HXUWFJFHSA-N |
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
335.4
MW (Da)
4.31
ALogP
2
HBA
1
HBD
40.5
PSA (Ų)
0.86
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.96
Ki 1 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL1903 | Ki | 7.14 | 7.14 | 72.4 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL1903 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium- and chloride-dependent GABA transporter 1 | Ki | = | 72.44 | nM | 7.14 | Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 ce... | 21134748 |
| Rattus norvegicus | IC50 | = | 110.0 | nM | 6.96 | Inhibition of GABA uptake from rat diencephalon-midbrain, | 2985785 |
| Sodium- and chloride-dependent GABA transporter 1 | IC50 | = | 130.0 | nM | 6.89 | Inhibitory activity against human GABA transporter-1 (hGAT1) | 8057281 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2985785 | 10.1021/jm50001a020 | Rattus norvegicus | 2 |
| 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 |
| 21134748 | 10.1016/j.bmcl.2010.09.025 | Sodium- and chloride-dependent GABA transporter 1 | 1 |
Data from ChEMBL 36 via Core Engine