Compound Detail
CHEMBL177076
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Basic Information
| ChEMBL ID | CHEMBL177076 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGXQLQJBYPTKJV-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
323.4
MW (Da)
4.20
ALogP
4
HBA
2
HBD
67.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; alpha-1/beta-3/gamma-2 CHEMBL2094121 | Ki | 8.62 | 8.62 | 2.4 | 1 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 CHEMBL2094120 | Ki | 7.84 | 7.84 | 14.4 | 1 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 CHEMBL2094130 | Ki | 7.76 | 7.76 | 17.4 | 1 |
| GABA-A receptor; alpha-5/beta-3/gamma-2 CHEMBL2094122 | Ki | 6.5 | 6.5 | 316.0 | 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 | = | 2.39 | nM | 8.62 | Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... | 10633039 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 | Ki | = | 14.4 | nM | 7.84 | Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... | 10633039 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 | Ki | = | 17.4 | nM | 7.76 | Binding affinity to human recombinant gamma-aminobutyric-acid (GABA) A receptor ... | 10633039 |
| GABA-A receptor; alpha-5/beta-3/gamma-2 | Ki | = | 316.0 | nM | 6.5 | Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... | 10633039 |
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 |
Data from ChEMBL 36 via Core Engine