Compound Detail
CHEMBL394710
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C#Cc1ccc2c(c1)c(=O)n(C)c1c(C(=O)OCCOC(=O)c3ncn4c5ccc(C#C)cc5c(=O)n(C)c34)ncn21
Basic Information
| ChEMBL ID | CHEMBL394710 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQCFOKBDGJUVDT-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
560.5
MW (Da)
1.66
ALogP
12
HBA
0
HBD
131.2
PSA (Ų)
0.18
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; alpha-5/beta-3/gamma-2 CHEMBL2094122 | Ki | 7.82 | 7.82 | 15.0 | 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 | = | 15.0 | nM | 7.82 | Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor | 18537233 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18537233 | 10.1021/jm701433b | Unchecked | 5 |
| 18537233 | 10.1021/jm701433b | GABA-A receptor; alpha-6/beta-3/gamma-2 | 2 |
| 18537233 | 10.1021/jm701433b | GABA A receptor alpha-4/beta-3/gamma-2 | 2 |
| 18537233 | 10.1021/jm701433b | Gamma-aminobutyric acid receptor subunit alpha-5 | 1 |
| 18537233 | 10.1021/jm701433b | Mus musculus | 1 |
| 18537233 | 10.1021/jm701433b | GABA-A receptor; alpha-2/beta-3/gamma-2 | 1 |
| 18537233 | 10.1021/jm701433b | GABA-A receptor; alpha-5/beta-3/gamma-2 | 1 |
Data from ChEMBL 36 via Core Engine