Compound Detail
CHEMBL4476044
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Basic Information
| ChEMBL ID | CHEMBL4476044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HLKYSQGBIIIQJN-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
353.4
MW (Da)
4.79
ALogP
4
HBA
1
HBD
61.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; alpha-5/beta-3/gamma-2 CHEMBL2094122 | Ki | 9.92 | 9.92 | 0.1 | 1 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 CHEMBL2094121 | Ki | 9.39 | 9.39 | 0.4 | 1 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 CHEMBL2094120 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| Unchecked CHEMBL612545 | Ki | 9.08 | 9.08 | 0.8 | 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 | = | 0.12 | nM | 9.92 | Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 expressed in H... | 31738537 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 | Ki | = | 0.41 | nM | 9.39 | Displacement of [3H]-Ro15-1788 from human GABAA alpha1beta3gamma2 expressed in H... | 31738537 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 | Ki | = | 0.5 | nM | 9.3 | Displacement of [3H]-Ro15-1788 from human GABAA alpha3beta3gamma2 expressed in H... | 31738537 |
| Unchecked | Ki | = | 0.84 | nM | 9.08 | Displacement of [3H]-Ro15-1788 from human GABAA alpha2beta3gamma2 expressed in H... | 31738537 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5303304 | HEK-293T | 8 |
| - | 10.6019/CHEMBL5303304 | Fibroblast | 8 |
| - | 10.6019/CHEMBL5303304 | U2OS | 2 |
| - | 10.6019/CHEMBL5665443 | Uracil-DNA glycosylase | 1 |
| 31738537 | 10.1021/acs.jmedchem.9b01312 | Gamma-aminobutyric acid receptor subunit alpha-1 | 1 |
| - | 10.6019/CHEMBL5665443 | Single-strand selective monofunctional uracil DNA glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | N-glycosylase/DNA lyase | 1 |
| - | 10.6019/CHEMBL5665443 | Endonuclease III-like protein 1 | 1 |
| - | 10.6019/CHEMBL5665443 | Endonuclease 8-like 2 | 1 |
| - | 10.6019/CHEMBL5665443 | Endonuclease 8-like 1 | 1 |
| - | 10.6019/CHEMBL5665443 | Adenine DNA glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | DNA-3-methyladenine glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | Methyl-CpG-binding domain protein 4 | 1 |
| 31738537 | 10.1021/acs.jmedchem.9b01312 | Rattus norvegicus | 1 |
| 31738537 | 10.1021/acs.jmedchem.9b01312 | GABA-A receptor; alpha-5/beta-3/gamma-2 | 1 |
| 31738537 | 10.1021/acs.jmedchem.9b01312 | GABA-A receptor; alpha-3/beta-3/gamma-2 | 1 |
| 31738537 | 10.1021/acs.jmedchem.9b01312 | Unchecked | 1 |
| 31738537 | 10.1021/acs.jmedchem.9b01312 | GABA-A receptor; alpha-1/beta-3/gamma-2 | 1 |
| 31738537 | 10.1021/acs.jmedchem.9b01312 | Gamma-aminobutyric acid receptor subunit alpha-5 | 1 |
| 31738537 | 10.1021/acs.jmedchem.9b01312 | Gamma-aminobutyric acid receptor subunit alpha-3 | 1 |
Data from ChEMBL 36 via Core Engine