Compound Detail
CHEMBL4796172
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Basic Information
| ChEMBL ID | CHEMBL4796172 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JIQVQICEOCLXMK-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
481.7
MW (Da)
5.52
ALogP
5
HBA
2
HBD
58.4
PSA (Ų)
0.38
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.16
Ki 1 meas. best 4.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA transporter 4 CHEMBL3699 | IC50 | 5.16 | 5.13 | 6918.3 | 2 |
| GABA transporter 3 CHEMBL5205 | IC50 | 5.11 | 5.11 | 7762.5 | 1 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | IC50 | 4.94 | 4.94 | 11481.5 | 1 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | Ki | 4.74 | 4.74 | 18197.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA transporter 4 | IC50 | = | 6918.31 | nM | 5.16 | Inhibition of mouse GAT4 expressed in HEK293 cell line assessed as inhibition of... | 31901745 |
| GABA transporter 3 | IC50 | = | 7762.47 | nM | 5.11 | Inhibition of mouse GAT2 expressed in HEK293 cell line assessed as inhibition of... | 31901745 |
| GABA transporter 4 | IC50 | = | 7943.28 | nM | 5.1 | Inhibition of mouse GAT3 expressed in HEK293 cell line assessed as inhibition of... | 31901745 |
| Sodium- and chloride-dependent GABA transporter 1 | IC50 | = | 11481.54 | nM | 4.94 | Inhibition of mouse GAT1 expressed in HEK293 cell line assessed as inhibition of... | 31901745 |
| Sodium- and chloride-dependent GABA transporter 1 | Ki | = | 18197.01 | nM | 4.74 | Displacement of [3H]NO711 from mouse GAT1 expressed in HEK293 cells measured aft... | 31901745 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31901745 | 10.1016/j.ejmech.2019.111920 | GABA transporter 4 | 2 |
| 31901745 | 10.1016/j.ejmech.2019.111920 | Sodium- and chloride-dependent GABA transporter 1 | 2 |
| 31901745 | 10.1016/j.ejmech.2019.111920 | GABA transporter 3 | 1 |
| 31901745 | 10.1016/j.ejmech.2019.111920 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine