Compound Detail
CHEMBL204004
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Basic Information
| ChEMBL ID | CHEMBL204004 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IHDXFSAXAJRBOG-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
366.4
MW (Da)
3.96
ALogP
5
HBA
1
HBD
63.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; alpha-5/beta-3/gamma-2 CHEMBL2094122 | Ki | 9.38 | 9.38 | 0.4 | 1 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 CHEMBL2094121 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 CHEMBL2094120 | Ki | 8.71 | 8.71 | 1.9 | 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 | = | 0.42 | nM | 9.38 | Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha5 receptor plus... | 16386900 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 | Ki | = | 1.6 | nM | 8.8 | Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus... | 16386900 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 | Ki | = | 1.94 | nM | 8.71 | Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus... | 16386900 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16386900 | 10.1016/j.bmcl.2005.12.044 | GABA-A receptor; alpha-1/beta-3/gamma-2 | 3 |
| 16386900 | 10.1016/j.bmcl.2005.12.044 | GABA-A receptor; alpha-3/beta-3/gamma-2 | 2 |
| 16386900 | 10.1016/j.bmcl.2005.12.044 | GABA-A receptor; alpha-5/beta-3/gamma-2 | 1 |
Data from ChEMBL 36 via Core Engine