Compound Detail
CHEMBL4127325
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Basic Information
| ChEMBL ID | CHEMBL4127325 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QNHCYIIODUCINC-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
423.6
MW (Da)
5.21
ALogP
2
HBA
1
HBD
40.5
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.45
Ki 1 meas. best 4.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | Ki | 4.84 | 4.84 | 14454.4 | 1 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | IC50 | 4.45 | 4.45 | 35481.3 | 1 |
| GABA transporter 4 CHEMBL3699 | IC50 | 4.15 | 4.15 | 70794.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium- and chloride-dependent GABA transporter 1 | Ki | = | 14454.4 | nM | 4.84 | Inhibition of [2H10]NO 711 binding to mouse GAT1 expressed in HEK293 cell membra... | 29886082 |
| Sodium- and chloride-dependent GABA transporter 1 | IC50 | = | 35481.34 | nM | 4.45 | Inhibition of mouse GAT1 expressed in HEK293 cells assessed as decrease in [3H]G... | 29886082 |
| GABA transporter 4 | IC50 | = | 70794.58 | nM | 4.15 | Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]G... | 29886082 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29886082 | 10.1016/j.bmc.2018.05.049 | Sodium- and chloride-dependent GABA transporter 1 | 2 |
| 29886082 | 10.1016/j.bmc.2018.05.049 | GABA transporter 4 | 2 |
| 29886082 | 10.1016/j.bmc.2018.05.049 | GABA transporter 3 | 1 |
Data from ChEMBL 36 via Core Engine