Compound Detail
CHEMBL2262044
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Basic Information
| ChEMBL ID | CHEMBL2262044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEOUOHDNZDRDNJ-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
225.3
MW (Da)
3.45
ALogP
3
HBA
1
HBD
41.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.52
Ki 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; anion channel CHEMBL2093872 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Gamma-aminobutyric acid receptor subunit alpha-1 CHEMBL1962 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.1 | 8.1 | 7.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; anion channel | IC50 | = | 3.0 | nM | 8.52 | Displacement of [3H]flunitrazepam from GABAA (unknown origin ) receptor by radio... | 33528252 |
| Gamma-aminobutyric acid receptor subunit alpha-1 | Ki | = | 5.0 | nM | 8.3 | Binding affinity to human recombinant GABAA alpha1 receptor assessed as inhibiti... | 33528252 |
| Unchecked | IC50 | = | 7.943 | nM | 8.1 | Binding affinity to GABA-A receptor benzodiazepine site (unknown origin) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-008-9111-6 | Unchecked | 1 |
| 33528252 | 10.1021/acs.jmedchem.0c01887 | GABA-A receptor; anion channel | 1 |
| 33528252 | 10.1021/acs.jmedchem.0c01887 | Gamma-aminobutyric acid receptor subunit alpha-1 | 1 |
Data from ChEMBL 36 via Core Engine