Compound Detail
CHEMBL419823
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COc1ccc(C(OCCN2CCC[C@@H](C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL419823 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDLDUZLDZBVOAS-JOCHJYFZSA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
505.6
MW (Da)
4.82
ALogP
6
HBA
1
HBD
77.5
PSA (Ų)
0.37
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA transporter 4 CHEMBL3699 | IC50 | 5.71 | 5.71 | 1949.8 | 1 |
| GABA transporter 3 CHEMBL5205 | IC50 | 5.29 | 5.29 | 5128.6 | 1 |
| Sodium- and chloride-dependent GABA transporter 3 CHEMBL5208 | IC50 | 4.07 | 4.07 | 86000.0 | 1 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | IC50 | 4.07 | 4.07 | 85113.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA transporter 4 | IC50 | = | 1949.84 | nM | 5.71 | Inhibition of mouse GTA4 receptor | 31901745 |
| GABA transporter 3 | IC50 | = | 5128.61 | nM | 5.29 | Inhibition of mouse GTA 3 receptor | 31901745 |
| Sodium- and chloride-dependent GABA transporter 3 | IC50 | = | 86000.0 | nM | 4.07 | Inhibitory activity against human sodium and chloride dependent GABA transporter... | 8057281 |
| Sodium- and chloride-dependent GABA transporter 1 | IC50 | = | 85113.8 | nM | 4.07 | Inhibition of mouse GTA 1 receptor | 31901745 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31901745 | 10.1016/j.ejmech.2019.111920 | GABA transporter 3 | 3 |
| 8057281 | 10.1021/jm00041a012 | Sodium- and chloride-dependent GABA transporter 1 | 1 |
| 8057281 | 10.1021/jm00041a012 | Sodium- and chloride-dependent GABA transporter 2 | 1 |
| 8057281 | 10.1021/jm00041a012 | Sodium- and chloride-dependent GABA transporter 3 | 1 |
| 8057281 | 10.1021/jm00041a012 | Sodium- and chloride-dependent betaine transporter | 1 |
| 31901745 | 10.1016/j.ejmech.2019.111920 | Sodium- and chloride-dependent GABA transporter 1 | 1 |
| 31901745 | 10.1016/j.ejmech.2019.111920 | GABA transporter 4 | 1 |
Data from ChEMBL 36 via Core Engine