Compound Detail
CHEMBL542965
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Basic Information
| ChEMBL ID | CHEMBL542965 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WWXHHBMCYYVJSF-ZMBIFBSDSA-N |
| Parent Compound | CHEMBL1191816 |
| Active Moiety | CHEMBL1191816 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
365.5
MW (Da)
3.93
ALogP
3
HBA
1
HBD
49.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL4054 | IC50 | 6.59 | 6.59 | 258.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium- and chloride-dependent GABA transporter 1 | IC50 | = | 258.0 | nM | 6.59 | In vitro inhibition of [3H]GABA uptake in rat synaptosomes | 10543872 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10543872 | 10.1021/jm980492e | GABA transporter | 3 |
| 10543872 | 10.1021/jm980492e | Sodium- and chloride-dependent GABA transporter 1 | 1 |
Data from ChEMBL 36 via Core Engine