Compound Detail
CHEMBL1851667
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Basic Information
| ChEMBL ID | CHEMBL1851667 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PTJXEJYDOYCHOL-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
363.4
MW (Da)
3.47
ALogP
5
HBA
2
HBD
88.2
PSA (Ų)
0.64
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.81
IC50 1 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; alpha-1/beta-2/gamma-2 CHEMBL2095172 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| GABA-A receptor; anion channel CHEMBL1907607 | Ki | 7.81 | 6.66 | 15.5 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; alpha-1/beta-2/gamma-2 | IC50 | = | 11.0 | nM | 7.96 | Antagonist activity at human alpha1beta2gamma2S GABA(A) receptor expressed in hu... | 30763084 |
| GABA-A receptor; anion channel | Ki | = | 15.49 | nM | 7.81 | Displacement of [3H]muscimol from orthosteric binding site of GABA(A) receptor i... | 30763084 |
| GABA-A receptor; anion channel | Ki | = | 16.0 | nM | 7.8 | Displacement of [3H]muscimol from orthosteric binding site of GABA(A) receptor i... | 30763084 |
| GABA-A receptor; anion channel | Ki | = | 3019.95 | nM | 5.52 | Displacement of [3H]NCS-382 from high-affinity GHB binding site of GABA(A) recep... | 30763084 |
| GABA-A receptor; anion channel | Ki | = | 3100.0 | nM | 5.51 | 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 | 1 |
Data from ChEMBL 36 via Core Engine