Compound Detail
CHEMBL4787408
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Basic Information
| ChEMBL ID | CHEMBL4787408 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JLHYAWPUHDPARD-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
472.6
MW (Da)
5.00
ALogP
5
HBA
2
HBD
52.6
PSA (Ų)
0.44
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.82
Ki 1 meas. best 4.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | IC50 | 4.82 | 4.82 | 15135.6 | 1 |
| GABA transporter 4 CHEMBL3699 | IC50 | 4.8 | 4.785 | 15848.9 | 2 |
| GABA transporter 3 CHEMBL5205 | IC50 | 4.65 | 4.65 | 22387.2 | 1 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | Ki | 4.29 | 4.29 | 51286.1 | 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 | = | 15135.61 | nM | 4.82 | Inhibition of mouse GAT1 expressed in HEK293 cell line assessed as inhibition of... | 31901745 |
| GABA transporter 4 | IC50 | = | 15848.93 | nM | 4.8 | Inhibition of mouse GAT3 expressed in HEK293 cell line assessed as inhibition of... | 31901745 |
| GABA transporter 4 | IC50 | = | 16982.44 | nM | 4.77 | Inhibition of mouse GAT4 expressed in HEK293 cell line assessed as inhibition of... | 31901745 |
| GABA transporter 3 | IC50 | = | 22387.21 | nM | 4.65 | Inhibition of mouse GAT2 expressed in HEK293 cell line assessed as inhibition of... | 31901745 |
| Sodium- and chloride-dependent GABA transporter 1 | Ki | = | 51286.14 | nM | 4.29 | 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