Compound Detail
CHEMBL75800
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Basic Information
| ChEMBL ID | CHEMBL75800 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDWYUQWCERDHRZ-UHFFFAOYSA-N |
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
443.5
MW (Da)
4.78
ALogP
4
HBA
1
HBD
59.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 12 meas. best 4.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium- and chloride-dependent betaine transporter CHEMBL3715 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
| GABA transporter 4 CHEMBL3699 | IC50 | 4.52 | 4.52 | 30199.5 | 1 |
| Sodium- and chloride-dependent GABA transporter 2 CHEMBL4889 | IC50 | 4.29 | 4.29 | 51000.0 | 3 |
| GABA transporter 3 CHEMBL5205 | IC50 | 4.03 | 4.03 | 93325.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium- and chloride-dependent betaine transporter | IC50 | = | 27000.0 | nM | 4.57 | Inhibition of human BGT-1 expressed in thymidine kinase deficient mouse LM cells... | 27654218 |
| GABA transporter 4 | IC50 | = | 30199.52 | nM | 4.52 | Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]G... | 27654218 |
| Sodium- and chloride-dependent GABA transporter 2 | IC50 | = | 51000.0 | nM | 4.29 | Inhibitory activity against rat GABA transporter-2 (rGAT2) | 8057281 |
| Sodium- and chloride-dependent GABA transporter 2 | IC50 | = | 51000.0 | nM | 4.29 | Inhibition of rat GAT2-mediated GABA uptake | 21353350 |
| Sodium- and chloride-dependent GABA transporter 2 | IC50 | = | 51000.0 | nM | 4.29 | Inhibition of rat GAT-2 expressed in thymidine kinase deficient mouse LM cells a... | 27654218 |
| GABA transporter 3 | IC50 | = | 93325.43 | nM | 4.03 | Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]G... | 27654218 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27654218 | 10.1016/j.ejmech.2016.09.012 | Sodium- and chloride-dependent GABA transporter 1 | 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 |
| 21353350 | 10.1016/j.ejmech.2011.01.042 | Sodium- and chloride-dependent GABA transporter 1 | 1 |
| 21353350 | 10.1016/j.ejmech.2011.01.042 | Sodium- and chloride-dependent betaine transporter | 1 |
| 21353350 | 10.1016/j.ejmech.2011.01.042 | Sodium- and chloride-dependent GABA transporter 2 | 1 |
| 21353350 | 10.1016/j.ejmech.2011.01.042 | Sodium- and chloride-dependent GABA transporter 3 | 1 |
| 27654218 | 10.1016/j.ejmech.2016.09.012 | GABA transporter 3 | 1 |
| 27654218 | 10.1016/j.ejmech.2016.09.012 | GABA transporter 4 | 1 |
| 27654218 | 10.1016/j.ejmech.2016.09.012 | Sodium- and chloride-dependent betaine transporter | 1 |
| 27654218 | 10.1016/j.ejmech.2016.09.012 | Sodium- and chloride-dependent GABA transporter 2 | 1 |
| 27654218 | 10.1016/j.ejmech.2016.09.012 | Sodium- and chloride-dependent GABA transporter 3 | 1 |
| 27654218 | 10.1016/j.ejmech.2016.09.012 | GABA transporter 2 | 1 |
Data from ChEMBL 36 via Core Engine