Compound Detail
CHEMBL3775361
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Basic Information
| ChEMBL ID | CHEMBL3775361 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NFKWYEPWXOKOAJ-IYYRTMFSSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
363.5
MW (Da)
5.24
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.63
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.35
Ki 1 meas. best 4.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA transporter 4 CHEMBL3699 | IC50 | 4.35 | 4.215 | 44463.1 | 2 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | Ki | 4.14 | 4.14 | 71779.4 | 1 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | IC50 | 4.12 | 4.12 | 75509.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA transporter 4 | IC50 | = | 44463.13 | nM | 4.35 | Inhibition of mouse GAT3 expressed in HEK293 cells assessed as [3H]GABA uptake p... | 27039250 |
| Sodium- and chloride-dependent GABA transporter 1 | Ki | = | 71779.43 | nM | 4.14 | Displacement of NO 711 from mouse GAT1 expressed in HEK293 cell membranes after ... | 27039250 |
| Sodium- and chloride-dependent GABA transporter 1 | IC50 | = | 75509.22 | nM | 4.12 | Inhibition of mouse GAT1 expressed in HEK293 cells assessed as [3H]GABA uptake p... | 27039250 |
| GABA transporter 4 | IC50 | = | 83560.3 | nM | 4.08 | Inhibition of mouse GAT4 expressed in HEK293 cells assessed as [3H]GABA uptake p... | 27039250 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27039250 | 10.1016/j.bmc.2016.03.038 | Sodium- and chloride-dependent GABA transporter 1 | 2 |
| 27039250 | 10.1016/j.bmc.2016.03.038 | GABA transporter 4 | 2 |
| 27039250 | 10.1016/j.bmc.2016.03.038 | GABA transporter 3 | 1 |
Data from ChEMBL 36 via Core Engine