Compound Detail
CHEMBL98649
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Basic Information
| ChEMBL ID | CHEMBL98649 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBXOXHQNEMHVJF-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
403.6
MW (Da)
4.73
ALogP
8
HBA
0
HBD
65.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; alpha-5/beta-3/gamma-2 CHEMBL2094122 | Ki | 8.49 | 8.49 | 3.2 | 1 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 CHEMBL2094130 | Ki | 7.47 | 7.47 | 34.0 | 1 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 CHEMBL2094120 | Ki | 7.46 | 7.46 | 35.0 | 1 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 CHEMBL2094121 | Ki | 7.4 | 7.4 | 40.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; alpha-5/beta-3/gamma-2 | Ki | = | 3.2 | nM | 8.49 | Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-g... | 15125950 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 | Ki | = | 34.0 | nM | 7.47 | Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-a... | 15125950 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 | Ki | = | 35.0 | nM | 7.46 | Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-a... | 15125950 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 | Ki | = | 40.0 | nM | 7.4 | Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-a... | 15125950 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15125950 | 10.1016/j.bmcl.2004.03.054 | GABA-A receptor; alpha-5/beta-3/gamma-2 | 2 |
| 15125950 | 10.1016/j.bmcl.2004.03.054 | GABA-A receptor; alpha-1/beta-3/gamma-2 | 1 |
| 15125950 | 10.1016/j.bmcl.2004.03.054 | GABA-A receptor; alpha-2/beta-3/gamma-2 | 1 |
| 15125950 | 10.1016/j.bmcl.2004.03.054 | GABA-A receptor; alpha-3/beta-3/gamma-2 | 1 |
| 15125950 | 10.1016/j.bmcl.2004.03.054 | Gamma-aminobutyric acid receptor subunit alpha-5 | 1 |
Data from ChEMBL 36 via Core Engine