Compound Detail
CHEMBL203785
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Basic Information
| ChEMBL ID | CHEMBL203785 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VBXZLYYHFDVNEN-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
6
PK Parameters
6
Publications
0
Known Names
Molecular Properties
374.4
MW (Da)
3.09
ALogP
7
HBA
1
HBD
100.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; alpha-1/beta-3/gamma-2 CHEMBL2094121 | Ki | 8.89 | 8.89 | 1.3 | 1 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 CHEMBL2094130 | Ki | 8.07 | 8.07 | 8.4 | 1 |
| GABA-A receptor; alpha-5/beta-3/gamma-2 CHEMBL2094122 | Ki | 8.03 | 8.03 | 9.3 | 1 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 CHEMBL2094120 | Ki | 8.02 | 8.02 | 9.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 2.4 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2.2 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 102.0 | % | Rattus norvegicus |
| F | 99.0 | % | Canis lupus familiaris |
| T1/2 | 7.9 | hr | Rattus norvegicus |
| T1/2 | 9.7 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; alpha-1/beta-3/gamma-2 | Ki | = | 1.28 | nM | 8.89 | Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus... | 16386900 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 | Ki | = | 8.43 | nM | 8.07 | Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha2 receptor plus... | 16386900 |
| GABA-A receptor; alpha-5/beta-3/gamma-2 | Ki | = | 9.34 | nM | 8.03 | Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha5 receptor plus... | 16386900 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 | Ki | = | 9.53 | nM | 8.02 | 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 | Rattus norvegicus | 4 |
| 16386900 | 10.1016/j.bmcl.2005.12.044 | Canis familiaris | 4 |
| 16386900 | 10.1016/j.bmcl.2005.12.044 | GABA-A receptor; alpha-1/beta-3/gamma-2 | 2 |
| 16386900 | 10.1016/j.bmcl.2005.12.044 | GABA-A receptor; alpha-2/beta-3/gamma-2 | 2 |
| 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 | 2 |
Data from ChEMBL 36 via Core Engine