Compound Detail
CHEMBL4548691
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Basic Information
| ChEMBL ID | CHEMBL4548691 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HUJFQLHFKOTVSD-GSTCZNPNSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
399.5
MW (Da)
4.01
ALogP
4
HBA
3
HBD
73.7
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA transporter 3 CHEMBL5205 | IC50 | 5.18 | 5.18 | 6606.9 | 1 |
| Sodium- and chloride-dependent GABA transporter 3 CHEMBL5208 | IC50 | 5.03 | 5.03 | 9332.5 | 1 |
| GABA transporter 4 CHEMBL3699 | IC50 | 4.99 | 4.99 | 10232.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA transporter 3 | IC50 | = | 6606.93 | nM | 5.18 | Inhibition of mouse GAT3 expressed in HEK cells assessed as reduction in [3H]GAB... | 30503411 |
| Sodium- and chloride-dependent GABA transporter 3 | IC50 | = | 9332.54 | nM | 5.03 | Inhibition of human GAT3 expressed in COS7 cells assessed as reduction in [2H6]G... | 30503411 |
| GABA transporter 4 | IC50 | = | 10232.93 | nM | 4.99 | Inhibition of mouse GAT4 expressed in HEK cells assessed as reduction in [3H]GAB... | 30503411 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30503411 | 10.1016/j.bmc.2018.11.028 | GABA transporter 4 | 2 |
| 30503411 | 10.1016/j.bmc.2018.11.028 | Sodium- and chloride-dependent GABA transporter 3 | 1 |
| 30503411 | 10.1016/j.bmc.2018.11.028 | GABA transporter 3 | 1 |
| 30503411 | 10.1016/j.bmc.2018.11.028 | GABA transporter 2 | 1 |
| 30503411 | 10.1016/j.bmc.2018.11.028 | Sodium- and chloride-dependent GABA transporter 1 | 1 |
| 30503411 | 10.1016/j.bmc.2018.11.028 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine