Compound Detail
CHEMBL4081736
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Basic Information
| ChEMBL ID | CHEMBL4081736 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AMPDVLJTHKQJOP-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
294.3
MW (Da)
2.81
ALogP
5
HBA
1
HBD
63.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 8.41 | 8.41 | 3.9 | 1 |
| Gamma-aminobutyric acid receptor subunit alpha-1 CHEMBL343 | Ki | 8.15 | 8.15 | 7.0 | 1 |
| Gamma-aminobutyric acid receptor subunit alpha-5 CHEMBL300 | Ki | 6.13 | 6.13 | 740.0 | 1 |
| Gamma-aminobutyric acid receptor subunit alpha-2 CHEMBL341 | Ki | 6.03 | 6.03 | 927.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 3.9 | nM | 8.41 | Displacement of [3H]RO15-1788 from benzodiazepine receptor in recombinant bovine... | 27894044 |
| Gamma-aminobutyric acid receptor subunit alpha-1 | Ki | = | 7.0 | nM | 8.15 | Displacement of [3H]RO15-1788 from recombinant rat GABAalpha1 receptor expressed... | 27894044 |
| Gamma-aminobutyric acid receptor subunit alpha-5 | Ki | = | 740.0 | nM | 6.13 | Displacement of [3H]RO15-1788 from recombinant rat GABAalpha5 receptor expressed... | 27894044 |
| Gamma-aminobutyric acid receptor subunit alpha-2 | Ki | = | 927.0 | nM | 6.03 | Displacement of [3H]RO15-1788 from recombinant rat GABAalpha2 receptor expressed... | 27894044 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27894044 | 10.1016/j.ejmech.2016.11.019 | Unchecked | 3 |
| 27894044 | 10.1016/j.ejmech.2016.11.019 | Gamma-aminobutyric acid receptor subunit alpha-1 | 1 |
| 27894044 | 10.1016/j.ejmech.2016.11.019 | Gamma-aminobutyric acid receptor subunit alpha-2 | 1 |
| 27894044 | 10.1016/j.ejmech.2016.11.019 | Gamma-aminobutyric acid receptor subunit alpha-5 | 1 |
Data from ChEMBL 36 via Core Engine