Compound Detail
CHEMBL330116
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Basic Information
| ChEMBL ID | CHEMBL330116 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AXPGZURVLRWNBR-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
262.3
MW (Da)
2.65
ALogP
5
HBA
1
HBD
63.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
Ki 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; anion channel CHEMBL1907607 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| GABA-A receptor; anion channel CHEMBL2093872 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Translocator protein CHEMBL4552 | IC50 | 7.82 | 6.415 | 15.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; anion channel | IC50 | = | 4.0 | nM | 8.4 | Displacement of [3H]- Diazepam from GABA-A Benzodiazepine receptor of rat forebr... | 1846920 |
| GABA-A receptor; anion channel | Ki | = | 4.0 | nM | 8.4 | Binding affinity against GABA-A benzodiazepine receptor | 11133077 |
| Translocator protein | IC50 | = | 15.0 | nM | 7.82 | Displacement of [3H]-Ro54864 from TSPO receptor in rat heart microsomes incubate... | 33081988 |
| Translocator protein | IC50 | = | 9800.0 | nM | 5.01 | Displacement of [3H]-PK11195 from TSPO receptor in rat heart microsomes incubate... | 33081988 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1846920 | 10.1021/jm00105a044 | GABA-A receptor; anion channel | 2 |
| 33081988 | 10.1016/j.ejmech.2020.112924 | Translocator protein | 2 |
| 11133077 | 10.1016/s0960-894x(00)00550-3 | GABA-A receptor; anion channel | 1 |
| 34597046 | 10.1021/acs.jmedchem.1c01336 | Hepatitis A virus cellular receptor 2 | 1 |
| 34597046 | 10.1021/acs.jmedchem.1c01336 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine