Compound Detail
CHEMBL203897
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Basic Information
| ChEMBL ID | CHEMBL203897 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PFJHXYJLEIZLGQ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
385.4
MW (Da)
3.50
ALogP
6
HBA
1
HBD
76.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; alpha-1/beta-3/gamma-2 CHEMBL2094121 | Ki | 9.17 | 9.17 | 0.7 | 1 |
| GABA-A receptor; alpha-5/beta-3/gamma-2 CHEMBL2094122 | Ki | 8.57 | 8.57 | 2.7 | 1 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 CHEMBL2094130 | Ki | 8.46 | 8.46 | 3.4 | 1 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 CHEMBL2094120 | Ki | 8.35 | 8.35 | 4.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.2 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.5 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 69.0 | % | Rattus norvegicus |
| F | 64.0 | % | Canis lupus familiaris |
| T1/2 | 22.0 | hr | Rattus norvegicus |
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 | = | 0.67 | nM | 9.17 | Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus... | 16386900 |
| GABA-A receptor; alpha-5/beta-3/gamma-2 | Ki | = | 2.71 | nM | 8.57 | Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha5 receptor plus... | 16386900 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 | Ki | = | 3.44 | nM | 8.46 | Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha2 receptor plus... | 16386900 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 | Ki | = | 4.5 | nM | 8.35 | 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 | 3 |
| 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