Compound Detail
CHEMBL459031
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Basic Information
| ChEMBL ID | CHEMBL459031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYBWPCCAELGEHR-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
291.7
MW (Da)
2.38
ALogP
5
HBA
0
HBD
48.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gamma-aminobutyric acid receptor subunit alpha-5 CHEMBL5112 | Ki | 7.08 | 7.08 | 83.0 | 1 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 CHEMBL2094121 | Ki | 6.3 | 6.3 | 500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gamma-aminobutyric acid receptor subunit alpha-5 | Ki | = | 83.0 | nM | 7.08 | Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor | 18537233 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 | Ki | = | 500.0 | nM | 6.3 | Binding affinity to GABAA alpha-1-beta-3-gamma-2 receptor | 18537233 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18537233 | 10.1021/jm701433b | Gamma-aminobutyric acid receptor subunit alpha-5 | 1 |
| 18537233 | 10.1021/jm701433b | GABA-A receptor; alpha-1/beta-3/gamma-2 | 1 |
Data from ChEMBL 36 via Core Engine