Compound Detail
CHEMBL420044
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Basic Information
| ChEMBL ID | CHEMBL420044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FDUYIOSVUSYEQJ-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
356.4
MW (Da)
3.84
ALogP
6
HBA
0
HBD
62.6
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.59
IC50 1 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; alpha-1/beta-3/gamma-2 CHEMBL2094121 | Ki | 7.59 | 7.59 | 25.6 | 1 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 CHEMBL2094130 | Ki | 6.98 | 6.98 | 105.0 | 1 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 CHEMBL2094120 | Ki | 6.79 | 6.79 | 164.0 | 1 |
| GABA-A receptor; alpha-5/beta-3/gamma-2 CHEMBL2094122 | Ki | 6.79 | 6.79 | 161.0 | 1 |
| GABA-A receptor; anion channel CHEMBL1907607 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; alpha-1/beta-3/gamma-2 | Ki | = | 25.6 | nM | 7.59 | Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... | 10633039 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 | Ki | = | 105.0 | nM | 6.98 | Binding affinity to human recombinant gamma-aminobutyric-acid (GABA) A receptor ... | 10633039 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 | Ki | = | 164.0 | nM | 6.79 | Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... | 10633039 |
| GABA-A receptor; alpha-5/beta-3/gamma-2 | Ki | = | 161.0 | nM | 6.79 | Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... | 10633039 |
| GABA-A receptor; anion channel | IC50 | = | 290.0 | nM | 6.54 | Displacement of [3H]flunitrazepam from GABA-A Benzodiazepine receptor of rat bra... | 9651158 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10633039 | 10.1021/jm990341r | GABA-A receptor; alpha-1/beta-3/gamma-2 | 1 |
| 10633039 | 10.1021/jm990341r | GABA-A receptor; alpha-2/beta-3/gamma-2 | 1 |
| 10633039 | 10.1021/jm990341r | GABA-A receptor; alpha-3/beta-3/gamma-2 | 1 |
| 10633039 | 10.1021/jm990341r | GABA-A receptor; alpha-5/beta-3/gamma-2 | 1 |
| 10633039 | 10.1021/jm990341r | GABA-A receptor; alpha-6/beta-3/gamma-2 | 1 |
| 9651158 | 10.1021/jm970460b | GABA-A receptor; anion channel | 1 |
Data from ChEMBL 36 via Core Engine