Compound Detail
CHEMBL1080412
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Basic Information
| ChEMBL ID | CHEMBL1080412 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBFYDAGNYWSKLZ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
5
PK Parameters
11
Publications
0
Known Names
Molecular Properties
307.7
MW (Da)
3.08
ALogP
5
HBA
0
HBD
48.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; alpha-5/beta-3/gamma-2 CHEMBL2094122 | Ki | 8.25 | 8.25 | 5.6 | 1 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 CHEMBL2094120 | Ki | 7.32 | 7.32 | 48.0 | 1 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 CHEMBL2094121 | Ki | 7.28 | 7.28 | 53.0 | 1 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 CHEMBL2094130 | Ki | 7.09 | 7.09 | 81.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 3.8 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 13.0 | mL.min-1.kg-1 | Homo sapiens |
| F | 87.0 | % | Rattus norvegicus |
| T1/2 | 0.9 | hr | 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 | = | 5.6 | nM | 8.25 | Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 rec... | 19762240 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 | Ki | = | 48.0 | nM | 7.32 | Displacement of [3H]Flumazenil from cloned human GABA alpha-3-beta-3-gamma-2 rec... | 19762240 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 | Ki | = | 53.0 | nM | 7.28 | Displacement of [3H]Flumazenil from cloned human GABA alpha-1-beta-3-gamma-2 rec... | 19762240 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 | Ki | = | 81.0 | nM | 7.09 | Displacement of [3H]Flumazenil from cloned human GABA alpha-2-beta-3-gamma-2 rec... | 19762240 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19762240 | 10.1016/j.bmcl.2009.08.053 | ADMET | 4 |
| 19762240 | 10.1016/j.bmcl.2009.08.053 | Rattus norvegicus | 4 |
| 19762240 | 10.1016/j.bmcl.2009.08.053 | No relevant target | 2 |
| 19762240 | 10.1016/j.bmcl.2009.08.053 | GABA-A receptor; alpha-5/beta-3/gamma-2 | 1 |
| 19762240 | 10.1016/j.bmcl.2009.08.053 | GABA A receptor alpha-5/beta-3/gamma-2 | 1 |
| 19762240 | 10.1016/j.bmcl.2009.08.053 | GABA-A receptor; alpha-1/beta-3/gamma-2 | 1 |
| 19762240 | 10.1016/j.bmcl.2009.08.053 | GABA-A receptor; alpha-2/beta-3/gamma-2 | 1 |
| 19762240 | 10.1016/j.bmcl.2009.08.053 | GABA-A receptor; alpha-3/beta-3/gamma-2 | 1 |
| 19762240 | 10.1016/j.bmcl.2009.08.053 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 1 |
| 19762240 | 10.1016/j.bmcl.2009.08.053 | GABA A receptor alpha-2/beta-2/gamma-2 | 1 |
| 19762240 | 10.1016/j.bmcl.2009.08.053 | Gamma-aminobutyric acid receptor subunit alpha-3 | 1 |
Data from ChEMBL 36 via Core Engine