Compound Detail
CHEMBL5207798
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Basic Information
| ChEMBL ID | CHEMBL5207798 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SKQKKNRYYXFJQN-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
11
PK Parameters
4
Publications
0
Known Names
Molecular Properties
381.4
MW (Da)
2.59
ALogP
6
HBA
0
HBD
73.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; alpha-5/beta-3/gamma-2 CHEMBL2094122 | Ki | 7.55 | 7.55 | 28.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 218.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 20.4 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 18.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 26.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 77.9 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 56.11 | nM | Rattus norvegicus |
| F | 9.4 | % | Rattus norvegicus |
| T1/2 | 0.2 | hr | Rattus norvegicus |
| T1/2 | 0.71 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
| Vd | 1.36 | L.kg-1 | Rattus norvegicus |
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 | = | 28.0 | nM | 7.55 | Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA rece... | 35584373 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35584373 | 10.1021/acs.jmedchem.2c00414 | ADMET | 15 |
| 35584373 | 10.1021/acs.jmedchem.2c00414 | GABA-A receptor; alpha-5/beta-3/gamma-2 | 3 |
| 35584373 | 10.1021/acs.jmedchem.2c00414 | GABA-A receptor; alpha-1/beta-3/gamma-2 | 1 |
| 35584373 | 10.1021/acs.jmedchem.2c00414 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine