Compound Detail
CHEMBL540583
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Basic Information
| ChEMBL ID | CHEMBL540583 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPPYQWQLSZGTRH-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1190308 |
| Active Moiety | CHEMBL1190308 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
328.4
MW (Da)
1.97
ALogP
8
HBA
2
HBD
93.2
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; anion channel CHEMBL2093872 | IC50 | 9.12 | 8.445 | 0.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; anion channel | IC50 | = | 0.76 | nM | 9.12 | Affinity for gamma-aminobutyric-acid A receptor measured by its ability to displ... | 1331456 |
| GABA-A receptor; anion channel | IC50 | = | 17.0 | nM | 7.77 | Binding affinity in vivo for gamma-aminobutyric-acid A receptor measured by its ... | 1331456 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1331456 | 10.1021/jm00100a015 | GABA-A receptor; anion channel | 2 |
Data from ChEMBL 36 via Core Engine