Compound Detail
CHEMBL472577
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COc1ccc(C(OCCNCc2ccc(F)c(O)c2F)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL472577 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VXXIFIVVSIXQML-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
535.6
MW (Da)
5.79
ALogP
6
HBA
2
HBD
69.2
PSA (Ų)
0.18
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA transporter 3 CHEMBL5205 | IC50 | 4.99 | 4.99 | 10200.0 | 2 |
| 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 3 | IC50 | = | 10232.93 | nM | 4.99 | Inhibition of [3H]GABA uptake at mouse GAT3 expressed in HEK cells | 18395300 |
| GABA transporter 3 | IC50 | = | 10200.0 | nM | 4.99 | Inhibition of [3H]GABA uptake at mouse GAT3 expressed in HEK cells | 18395300 |
| Sodium- and chloride-dependent GABA transporter 1 | IC50 | = | 85113.8 | nM | 4.07 | Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK cells | 18395300 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18395300 | 10.1016/j.ejmech.2008.01.005 | GABA transporter 3 | 2 |
| 18395300 | 10.1016/j.ejmech.2008.01.005 | Sodium- and chloride-dependent GABA transporter 1 | 1 |
| 18395300 | 10.1016/j.ejmech.2008.01.005 | GABA transporter 2 | 1 |
| 18395300 | 10.1016/j.ejmech.2008.01.005 | GABA transporter 4 | 1 |
Data from ChEMBL 36 via Core Engine