Compound Detail
CHEMBL2414173
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C[C@@H](O)C[C@H](C(=O)NCc1ccc(F)cc1)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL2414173 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YILCVYZMGWZDMI-SKCUWOTOSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
472.6
MW (Da)
5.18
ALogP
3
HBA
2
HBD
52.6
PSA (Ų)
0.48
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.79
Ki 1 meas. best 4.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | IC50 | 4.79 | 4.79 | 16218.1 | 1 |
| GABA transporter 4 CHEMBL3699 | IC50 | 4.57 | 4.57 | 26915.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.38 | 4.38 | 41686.9 | 1 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | Ki | 4.37 | 4.37 | 42657.9 | 1 |
| GABA transporter 3 CHEMBL5205 | IC50 | 4.19 | 4.19 | 64565.4 | 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 | = | 16218.1 | nM | 4.79 | Inhibition of mouse GAT1-mediated [3H]GABA uptake stably transfected in HEK293 c... | 23859778 |
| GABA transporter 4 | IC50 | = | 26915.35 | nM | 4.57 | Inhibition of mouse GAT3-mediated [3H]GABA uptake stably transfected in HEK293 c... | 23859778 |
| Unchecked | IC50 | = | 41686.94 | nM | 4.38 | Inhibition of mouse GAT4-mediated [3H]GABA uptake stably transfected in HEK293 c... | 23859778 |
| Sodium- and chloride-dependent GABA transporter 1 | Ki | = | 42657.95 | nM | 4.37 | Binding affinity to mouse GAT1 stably transfected in HEK293 cells by NO-711 bind... | 23859778 |
| GABA transporter 3 | IC50 | = | 64565.42 | nM | 4.19 | Inhibition of mouse GAT2-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