Compound Detail
CHEMBL543557
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Basic Information
| ChEMBL ID | CHEMBL543557 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SNGGBKYQZVAQKA-UHFFFAOYSA-N |
| Parent Compound | CHEMBL38686 |
| Active Moiety | CHEMBL38686 |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
335.4
MW (Da)
4.31
ALogP
2
HBA
1
HBD
40.5
PSA (Ų)
0.86
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.48
Ki 1 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA transporter CHEMBL2111478 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL4054 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL4054 | Ki | 6.48 | 6.48 | 328.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 330.0 | nM | 6.48 | In vitro inhibition of [3H]GABA uptake in rat synaptosomes | 8510100 |
| Sodium- and chloride-dependent GABA transporter 1 | IC50 | = | 330.0 | nM | 6.48 | In vitro inhibition of [3H]GABA uptake in rat synaptosomes | 10543872 |
| GABA transporter | IC50 | = | 330.0 | nM | 6.48 | In vitro inhibition of [3H]GABA uptake in rat synaptosomes was determined | 11405652 |
| Sodium- and chloride-dependent GABA transporter 1 | Ki | = | 328.0 | nM | 6.48 | In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GAB... | 10479278 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11405652 | 10.1021/jm990513k | GABA transporter | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL5724796 | Bromodomain-containing protein 4 | 1 |
| 8510100 | 10.1021/jm00064a005 | Unchecked | 1 |
| - | 10.6019/CHEMBL5724796 | Transcription intermediary factor 1-alpha | 1 |
| - | 10.6019/CHEMBL5724796 | Peregrin | 1 |
| - | 10.6019/CHEMBL5724796 | Fibroblast growth factor receptor 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL5724796 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5724796 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5724796 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5724796 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Casein kinase I isoform delta | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| 17417631 | 10.1038/nchembio873 | Unchecked | 1 |
| 10479278 | 10.1021/jm981027k | GABA transporter | 1 |
| 10479278 | 10.1021/jm981027k | Sodium- and chloride-dependent GABA transporter 1 | 1 |
| 10543872 | 10.1021/jm980492e | GABA transporter | 1 |
| 10543872 | 10.1021/jm980492e | Sodium- and chloride-dependent GABA transporter 1 | 1 |
Data from ChEMBL 36 via Core Engine