Compound Detail
CHEMBL4589563
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Basic Information
| ChEMBL ID | CHEMBL4589563 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SEPWXOHIFXLYCY-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
273.3
MW (Da)
1.60
ALogP
5
HBA
3
HBD
99.2
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.89
IC50 2 meas. best 5.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; anion channel CHEMBL1907607 | Ki | 6.89 | 5.8475 | 128.8 | 4 |
| GABA-A receptor; alpha-1/beta-2/gamma-2 CHEMBL2095172 | IC50 | 5.41 | 5.405 | 3900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; anion channel | Ki | = | 130.0 | nM | 6.89 | Displacement of [3H]muscimol from orthosteric binding site of GABA(A) receptor i... | 30763084 |
| GABA-A receptor; anion channel | Ki | = | 128.82 | nM | 6.89 | Displacement of [3H]muscimol from orthosteric binding site of GABA(A) receptor i... | 30763084 |
| GABA-A receptor; alpha-1/beta-2/gamma-2 | IC50 | = | 3900.0 | nM | 5.41 | Antagonist activity at human alpha1beta2gamma2S GABA(A) receptor expressed in hu... | 30763084 |
| GABA-A receptor; alpha-1/beta-2/gamma-2 | IC50 | = | 3981.07 | nM | 5.4 | Antagonist activity at human alpha1beta2gamma2S GABA(A) receptor expressed in hu... | 30763084 |
| GABA-A receptor; anion channel | Ki | = | 15488.17 | nM | 4.81 | Displacement of [3H]NCS-382 from high-affinity GHB binding site of GABA(A) recep... | 30763084 |
| GABA-A receptor; anion channel | Ki | = | 16000.0 | nM | 4.8 | Displacement of [3H]NCS-382 from high-affinity GHB binding site of GABA(A) recep... | 30763084 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30763084 | 10.1021/acs.jmedchem.9b00131 | GABA-A receptor; anion channel | 4 |
| 30763084 | 10.1021/acs.jmedchem.9b00131 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 2 |
Data from ChEMBL 36 via Core Engine