Compound Detail
CHEMBL4068983
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Basic Information
| ChEMBL ID | CHEMBL4068983 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSVNPOMPSPGRRX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
338.4
MW (Da)
2.81
ALogP
4
HBA
1
HBD
50.8
PSA (Ų)
0.93
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 4.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium- and chloride-dependent betaine transporter CHEMBL3715 | Ki | 4.38 | 4.38 | 42000.0 | 1 |
| Sodium- and chloride-dependent GABA transporter 2 CHEMBL4535 | Ki | 4.2 | 4.2 | 63000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium- and chloride-dependent betaine transporter | Ki | = | 42000.0 | nM | 4.38 | Inhibition of human BGT1 expresses in tsA201 cells assessed as reduction in [3H]... | 28991462 |
| Sodium- and chloride-dependent GABA transporter 2 | Ki | = | 63000.0 | nM | 4.2 | Inhibition of human GAT2 expresses in tsA201 cells assessed as reduction in [3H]... | 28991462 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28991462 | 10.1021/acs.jmedchem.7b00924 | Sodium- and chloride-dependent GABA transporter 1 | 1 |
| 28991462 | 10.1021/acs.jmedchem.7b00924 | Sodium- and chloride-dependent betaine transporter | 1 |
| 28991462 | 10.1021/acs.jmedchem.7b00924 | Sodium- and chloride-dependent GABA transporter 2 | 1 |
| 28991462 | 10.1021/acs.jmedchem.7b00924 | Sodium- and chloride-dependent GABA transporter 3 | 1 |
Data from ChEMBL 36 via Core Engine