Compound Detail
CHEMBL3398506
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Cc1ccsc1C(=CCCN1CCC[C@@H]1[C@@H](N)C(=O)O)c1sccc1C.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3398506 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FVHGKVCPIMIGJK-GBNZRNLASA-N |
| Parent Compound | CHEMBL3546665 |
| Active Moiety | CHEMBL3546665 |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
390.6
MW (Da)
4.12
ALogP
5
HBA
2
HBD
66.6
PSA (Ų)
0.75
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.85
Ki 2 meas. best 4.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | IC50 | 4.85 | 4.85 | 14125.4 | 1 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | Ki | 4.76 | 4.76 | 17378.0 | 1 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL1903 | Ki | 4.69 | 4.69 | 20417.4 | 1 |
| GABA transporter 3 CHEMBL5205 | IC50 | 4.52 | 4.52 | 30199.5 | 1 |
| GABA transporter 4 CHEMBL3699 | IC50 | 4.5 | 4.5 | 31622.8 | 1 |
| GABA transporter 2 CHEMBL4228 | 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 | IC50 | = | 14125.38 | nM | 4.85 | Inhibition of mouse GAT1 expressed in HEK293 cells by [3H]GABA uptake assay | 25698617 |
| Sodium- and chloride-dependent GABA transporter 1 | Ki | = | 17378.01 | nM | 4.76 | Binding affinity to mouse GAT1 expressed in HEK293 cells using NO71156 as unlabe... | 25698617 |
| Sodium- and chloride-dependent GABA transporter 1 | Ki | = | 20417.38 | nM | 4.69 | Binding affinity to human GAT1 expressed in HEK293 cells using NO71156 as unlabe... | 25698617 |
| GABA transporter 3 | IC50 | = | 30199.52 | nM | 4.52 | Inhibition of mouse GAT3 expressed in HEK293 cells by [3H]GABA uptake assay | 25698617 |
| GABA transporter 4 | IC50 | = | 31622.78 | nM | 4.5 | Inhibition of mouse GAT4 expressed in HEK293 cells by [3H]GABA uptake assay | 25698617 |
| GABA transporter 2 | IC50 | = | 42657.95 | nM | 4.37 | Inhibition of mouse GAT2 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 | 3 |
| 25698617 | 10.1016/j.bmc.2015.01.035 | GABA transporter 2 | 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 |
Data from ChEMBL 36 via Core Engine