Compound Detail
CHEMBL473037
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Basic Information
| ChEMBL ID | CHEMBL473037 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDKPVYCGWSWPHW-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
321.5
MW (Da)
5.41
ALogP
3
HBA
2
HBD
41.5
PSA (Ų)
0.45
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA transporter 3 CHEMBL5205 | IC50 | 5.57 | 5.57 | 2691.5 | 1 |
| GABA transporter 4 CHEMBL3699 | IC50 | 5.06 | 5.06 | 8709.6 | 1 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | IC50 | 4.91 | 4.91 | 12302.7 | 1 |
| GABA transporter 2 CHEMBL4228 | IC50 | 4.9 | 4.9 | 12589.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA transporter 3 | IC50 | = | 2691.53 | nM | 5.57 | Inhibition of [3H]GABA uptake at mouse GAT3 expressed in HEK cells | 18395300 |
| GABA transporter 4 | IC50 | = | 8709.64 | nM | 5.06 | Inhibition of [3H]GABA uptake at mouse GAT4 expressed in HEK cells | 18395300 |
| Sodium- and chloride-dependent GABA transporter 1 | IC50 | = | 12302.69 | nM | 4.91 | Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK cells | 18395300 |
| GABA transporter 2 | IC50 | = | 12589.25 | nM | 4.9 | Inhibition of [3H]GABA uptake at mouse GAT2 expressed in HEK cells | 18395300 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18395300 | 10.1016/j.ejmech.2008.01.005 | GABA transporter 3 | 1 |
| 18395300 | 10.1016/j.ejmech.2008.01.005 | GABA transporter 4 | 1 |
| 18395300 | 10.1016/j.ejmech.2008.01.005 | GABA transporter 2 | 1 |
| 18395300 | 10.1016/j.ejmech.2008.01.005 | Sodium- and chloride-dependent GABA transporter 1 | 1 |
Data from ChEMBL 36 via Core Engine