Compound Detail
CHEMBL3954951
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Basic Information
| ChEMBL ID | CHEMBL3954951 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGAAIHOMEBTXHT-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
315.3
MW (Da)
2.91
ALogP
3
HBA
0
HBD
37.6
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.39
Ki 1 meas. best 7.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.25 | 7.25 | 55.6 | 1 |
| GABA-A receptor; alpha-1/beta-2/gamma-2 CHEMBL2095172 | EC50 | 6.39 | 6.39 | 408.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 55.6 | nM | 7.25 | Displacement of [3H]-flunitrazepam from rat brain GABA-A receptor benzodiazepine... | 27598234 |
| GABA-A receptor; alpha-1/beta-2/gamma-2 | EC50 | = | 408.0 | nM | 6.39 | Positive allosteric modulation of human recombinant GABA-A receptor alpha1beta2g... | 27598234 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27598234 | 10.1016/j.ejmech.2016.08.059 | HepG2 | 7 |
| 27598234 | 10.1016/j.ejmech.2016.08.059 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 5 |
| 27598234 | 10.1016/j.ejmech.2016.08.059 | Unchecked | 1 |
| 27598234 | 10.1016/j.ejmech.2016.08.059 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine