Compound Detail
CHEMBL4581355
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Basic Information
| ChEMBL ID | CHEMBL4581355 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | INGJMHPGMVUEKY-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
10
PK Parameters
14
Publications
0
Known Names
Molecular Properties
376.4
MW (Da)
4.43
ALogP
6
HBA
1
HBD
60.6
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.1
IC50 1 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; alpha-5/beta-3/gamma-2 CHEMBL2094122 | Ki | 8.1 | 8.1 | 8.0 | 1 |
| Gamma-aminobutyric acid receptor subunit alpha-5 CHEMBL5112 | Ki | 8.1 | 8.1 | 7.9 | 1 |
| Gamma-aminobutyric acid receptor subunit alpha-3 CHEMBL3026 | Ki | 7.62 | 7.62 | 24.0 | 1 |
| Gamma-aminobutyric acid receptor subunit alpha-2 CHEMBL4956 | Ki | 7.5 | 7.5 | 32.0 | 1 |
| Gamma-aminobutyric acid receptor subunit alpha-1 CHEMBL1962 | Ki | 6.85 | 6.85 | 140.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 400.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1783.33 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 18.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 738.5 | nM | Rattus norvegicus |
| Cmax | 1381.36 | nM | Rattus norvegicus |
| F | 65.0 | % | Rattus norvegicus |
| T1/2 | 1.667 | hr | Rattus norvegicus |
| T1/2 | 1.0 | hr | Homo sapiens |
| T1/2 | 1.2 | hr | Rattus norvegicus |
| T1/2 | 2.183 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gamma-aminobutyric acid receptor subunit alpha-5 | Ki | = | 7.9 | nM | 8.1 | Binding affinity to GABA-A alpha5 (unknown origin) | 31738537 |
| GABA-A receptor; alpha-5/beta-3/gamma-2 | Ki | = | 8.0 | nM | 8.1 | Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillati... | 32898695 |
| Gamma-aminobutyric acid receptor subunit alpha-3 | Ki | = | 24.0 | nM | 7.62 | Binding affinity to GABA-A alpha3 (unknown origin) | 31738537 |
| Gamma-aminobutyric acid receptor subunit alpha-2 | Ki | = | 32.0 | nM | 7.5 | Binding affinity to GABA-A alpha2 (unknown origin) | 31738537 |
| Gamma-aminobutyric acid receptor subunit alpha-1 | Ki | = | 140.0 | nM | 6.85 | Binding affinity to GABA-A alpha1 (unknown origin) | 31738537 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of human ERG | 32898695 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32898695 | 10.1016/j.bmcl.2020.127536 | ADMET | 17 |
| 31738537 | 10.1021/acs.jmedchem.9b01312 | Gamma-aminobutyric acid receptor subunit alpha-1 | 2 |
| 31738537 | 10.1021/acs.jmedchem.9b01312 | Gamma-aminobutyric acid receptor subunit alpha-2 | 2 |
| 31738537 | 10.1021/acs.jmedchem.9b01312 | Gamma-aminobutyric acid receptor subunit alpha-3 | 2 |
| 31738537 | 10.1021/acs.jmedchem.9b01312 | Gamma-aminobutyric acid receptor subunit alpha-5 | 2 |
| 32898695 | 10.1016/j.bmcl.2020.127536 | Rattus norvegicus | 2 |
| 31738537 | 10.1021/acs.jmedchem.9b01312 | Rattus norvegicus | 1 |
| 32898695 | 10.1016/j.bmcl.2020.127536 | GABA-A receptor; alpha-5/beta-3/gamma-2 | 1 |
| 32898695 | 10.1016/j.bmcl.2020.127536 | Gamma-aminobutyric acid receptor subunit alpha-5 | 1 |
| 32898695 | 10.1016/j.bmcl.2020.127536 | Gamma-aminobutyric acid receptor subunit alpha-1 | 1 |
| 32898695 | 10.1016/j.bmcl.2020.127536 | Gamma-aminobutyric acid receptor subunit alpha-3 | 1 |
| 32898695 | 10.1016/j.bmcl.2020.127536 | Unchecked | 1 |
| 32898695 | 10.1016/j.bmcl.2020.127536 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 32898695 | 10.1016/j.bmcl.2020.127536 | Gamma-aminobutyric acid receptor subunit alpha-2 | 1 |
Data from ChEMBL 36 via Core Engine