Compound Detail
CHEMBL2414186
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Basic Information
| ChEMBL ID | CHEMBL2414186 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNYNQGYEOCHGSW-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
451.0
MW (Da)
4.91
ALogP
3
HBA
3
HBD
61.4
PSA (Ų)
0.34
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.74
Ki 1 meas. best 4.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA transporter 4 CHEMBL3699 | IC50 | 4.74 | 4.74 | 18197.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.68 | 4.68 | 20893.0 | 1 |
| GABA transporter 3 CHEMBL5205 | IC50 | 4.66 | 4.66 | 21877.6 | 1 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | IC50 | 4.48 | 4.48 | 33113.1 | 1 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | Ki | 4.33 | 4.33 | 46773.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA transporter 4 | IC50 | = | 18197.01 | nM | 4.74 | Inhibition of mouse GAT3-mediated [3H]GABA uptake stably transfected in HEK293 c... | 23859778 |
| Unchecked | IC50 | = | 20892.96 | nM | 4.68 | Inhibition of mouse GAT4-mediated [3H]GABA uptake stably transfected in HEK293 c... | 23859778 |
| GABA transporter 3 | IC50 | = | 21877.62 | nM | 4.66 | Inhibition of mouse GAT2-mediated [3H]GABA uptake stably transfected in HEK293 c... | 23859778 |
| Sodium- and chloride-dependent GABA transporter 1 | IC50 | = | 33113.11 | nM | 4.48 | Inhibition of mouse GAT1-mediated [3H]GABA uptake stably transfected in HEK293 c... | 23859778 |
| Sodium- and chloride-dependent GABA transporter 1 | Ki | = | 46773.51 | nM | 4.33 | Binding affinity to mouse GAT1 stably transfected in HEK293 cells by NO-711 bind... | 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