Compound Detail
CHEMBL2414179
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Basic Information
| ChEMBL ID | CHEMBL2414179 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VEPFRORGXQDQSV-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
442.6
MW (Da)
4.82
ALogP
3
HBA
2
HBD
52.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA transporter 4 CHEMBL3699 | IC50 | 4.93 | 4.93 | 11749.0 | 1 |
| GABA transporter 3 CHEMBL5205 | IC50 | 4.84 | 4.84 | 14454.4 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.78 | 4.78 | 16595.9 | 1 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | IC50 | 4.65 | 4.65 | 22387.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA transporter 4 | IC50 | = | 11748.98 | nM | 4.93 | Inhibition of mouse GAT3-mediated [3H]GABA uptake stably transfected in HEK293 c... | 23859778 |
| GABA transporter 3 | IC50 | = | 14454.4 | nM | 4.84 | Inhibition of mouse GAT2-mediated [3H]GABA uptake stably transfected in HEK293 c... | 23859778 |
| Unchecked | IC50 | = | 16595.87 | nM | 4.78 | Inhibition of mouse GAT4-mediated [3H]GABA uptake stably transfected in HEK293 c... | 23859778 |
| Sodium- and chloride-dependent GABA transporter 1 | IC50 | = | 22387.21 | nM | 4.65 | Inhibition of mouse GAT1-mediated [3H]GABA uptake stably transfected in HEK293 c... | 23859778 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23859778 | 10.1016/j.bmc.2013.06.038 | Sodium- and chloride-dependent GABA transporter 1 | 2 |
| 23859778 | 10.1016/j.bmc.2013.06.038 | Unchecked | 1 |
| 23859778 | 10.1016/j.bmc.2013.06.038 | GABA transporter 4 | 1 |
| 23859778 | 10.1016/j.bmc.2013.06.038 | GABA transporter 3 | 1 |
Data from ChEMBL 36 via Core Engine