Compound Detail
CHEMBL56098
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Basic Information
| ChEMBL ID | CHEMBL56098 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJQPSUGEFJEJIN-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
390.5
MW (Da)
3.95
ALogP
7
HBA
0
HBD
69.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; alpha-3/beta-3/gamma-2 CHEMBL2094120 | Ki | 8.39 | 8.39 | 4.1 | 1 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 CHEMBL2094130 | Ki | 8.18 | 8.18 | 6.6 | 1 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 CHEMBL2094121 | Ki | 7.77 | 7.77 | 17.0 | 1 |
| GABA-A receptor; alpha-5/beta-3/gamma-2 CHEMBL2094122 | Ki | 6.48 | 6.48 | 330.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Clp | 35.0 | ng hr ml-1 | - |
| Cmax | 435.37 | nM | - |
| F | 65.0 | % | Eutheria |
| T1/2 | 1.1 | hr | - |
| Tmax | 0.5 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; alpha-3/beta-3/gamma-2 | Ki | = | 4.1 | nM | 8.39 | Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-a... | 11960500 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 | Ki | = | 6.6 | nM | 8.18 | Displacement of [3H]Ro-151788 from human Gamma-aminobutyric acid A receptor alph... | 11960500 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 | Ki | = | 17.0 | nM | 7.77 | Inhibition of [3H]Ro-151788 binding to human GABA A receptor (alpha-1-beta-3-gam... | 11960500 |
| GABA-A receptor; alpha-5/beta-3/gamma-2 | Ki | = | 330.0 | nM | 6.48 | Inhibition of [3H]Ro-151788 binding to human GABA A receptor (alpha-5-beta-3-gam... | 11960500 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11960500 | 10.1021/jm0110789 | ADMET | 6 |
| 11960500 | 10.1021/jm0110789 | GABA-A receptor; alpha-1/beta-3/gamma-2 | 2 |
| 11960500 | 10.1021/jm0110789 | GABA-A receptor; alpha-2/beta-3/gamma-2 | 2 |
| 11960500 | 10.1021/jm0110789 | GABA-A receptor; alpha-3/beta-3/gamma-2 | 2 |
| 11960500 | 10.1021/jm0110789 | GABA-A receptor; alpha-5/beta-3/gamma-2 | 1 |
| 11960500 | 10.1021/jm0110789 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine