Compound Detail
CHEMBL3398504
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N[C@@H](C(=O)O)[C@H]1CCCN1CCC=C(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3398504 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBZCVWNKLHGQPT-MUCZFFFMSA-N |
| Parent Compound | CHEMBL3546575 |
| Active Moiety | CHEMBL3546575 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
350.5
MW (Da)
3.38
ALogP
3
HBA
2
HBD
66.6
PSA (Ų)
0.80
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA transporter 3 CHEMBL5205 | IC50 | 4.94 | 4.94 | 11481.5 | 1 |
| GABA transporter 4 CHEMBL3699 | IC50 | 4.76 | 4.76 | 17378.0 | 1 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | IC50 | 4.31 | 4.31 | 48977.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA transporter 3 | IC50 | = | 11481.54 | nM | 4.94 | Inhibition of mouse GAT3 expressed in HEK293 cells by [3H]GABA uptake assay | 25698617 |
| GABA transporter 4 | IC50 | = | 17378.01 | nM | 4.76 | Inhibition of mouse GAT4 expressed in HEK293 cells by [3H]GABA uptake assay | 25698617 |
| Sodium- and chloride-dependent GABA transporter 1 | IC50 | = | 48977.88 | nM | 4.31 | Inhibition of mouse GAT1 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 | 1 |
| 25698617 | 10.1016/j.bmc.2015.01.035 | GABA transporter 3 | 1 |
| 25698617 | 10.1016/j.bmc.2015.01.035 | GABA transporter 4 | 1 |
| 25698617 | 10.1016/j.bmc.2015.01.035 | GABA transporter 2 | 1 |
Data from ChEMBL 36 via Core Engine