Compound Detail
CHEMBL3398501
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Basic Information
| ChEMBL ID | CHEMBL3398501 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKHZOCUHILCFHA-SJORKVTESA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
391.6
MW (Da)
4.16
ALogP
5
HBA
2
HBD
60.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.14
Ki 2 meas. best 7.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL1903 | Ki | 7.18 | 7.18 | 66.1 | 1 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | Ki | 6.99 | 6.99 | 102.3 | 1 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL1903 | IC50 | 6.14 | 6.14 | 724.4 | 1 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | IC50 | 5.67 | 5.67 | 2138.0 | 1 |
| GABA transporter 3 CHEMBL5205 | IC50 | 4.37 | 4.37 | 42657.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium- and chloride-dependent GABA transporter 1 | Ki | = | 66.07 | nM | 7.18 | Binding affinity to human GAT1 expressed in HEK293 cells using NO71156 as unlabe... | 25698617 |
| Sodium- and chloride-dependent GABA transporter 1 | Ki | = | 102.33 | nM | 6.99 | Binding affinity to mouse GAT1 expressed in HEK293 cells using NO71156 as unlabe... | 25698617 |
| Sodium- and chloride-dependent GABA transporter 1 | IC50 | = | 724.44 | nM | 6.14 | Inhibition of human GAT1 expressed in HEK293 cells by [3H]GABA uptake assay | 25698617 |
| Sodium- and chloride-dependent GABA transporter 1 | IC50 | = | 2137.96 | nM | 5.67 | Inhibition of mouse GAT1 expressed in HEK293 cells by [3H]GABA uptake assay | 25698617 |
| GABA transporter 3 | IC50 | = | 42657.95 | nM | 4.37 | Inhibition of mouse GAT3 expressed in HEK293 cells by [3H]GABA uptake assay | 25698617 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25698617 | 10.1016/j.bmc.2015.01.035 | Sodium- and chloride-dependent GABA transporter 1 | 4 |
| 25698617 | 10.1016/j.bmc.2015.01.035 | Unchecked | 3 |
| 25698617 | 10.1016/j.bmc.2015.01.035 | GABA transporter 3 | 1 |
| 25698617 | 10.1016/j.bmc.2015.01.035 | GABA transporter 2 | 1 |
| 25698617 | 10.1016/j.bmc.2015.01.035 | GABA transporter 4 | 1 |
Data from ChEMBL 36 via Core Engine