Compound Detail
CHEMBL3398502
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COc1ccc(C(OCCN2CCC[C@@H]2[C@@H](O)C(=O)O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL3398502 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PONNCRQNJCYCMA-VSGBNLITSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
521.6
MW (Da)
3.93
ALogP
7
HBA
2
HBD
97.7
PSA (Ų)
0.35
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA transporter 4 CHEMBL3699 | IC50 | 5.24 | 5.24 | 5754.4 | 1 |
| GABA transporter 3 CHEMBL5205 | IC50 | 4.77 | 4.77 | 16982.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA transporter 4 | IC50 | = | 5754.4 | nM | 5.24 | Inhibition of mouse GAT4 expressed in HEK293 cells by [3H]GABA uptake assay | 25698617 |
| GABA transporter 3 | IC50 | = | 16982.44 | nM | 4.77 | Inhibition of mouse GAT3 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 | Unchecked | 2 |
| 25698617 | 10.1016/j.bmc.2015.01.035 | GABA transporter 3 | 1 |
| 25698617 | 10.1016/j.bmc.2015.01.035 | GABA transporter 4 | 1 |
| 25698617 | 10.1016/j.bmc.2015.01.035 | Sodium- and chloride-dependent GABA transporter 1 | 1 |
| 25698617 | 10.1016/j.bmc.2015.01.035 | GABA transporter 2 | 1 |
Data from ChEMBL 36 via Core Engine