Compound Detail
CHEMBL544354
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Basic Information
| ChEMBL ID | CHEMBL544354 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LTYSNVXFXGUEMF-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1193017 |
| Active Moiety | CHEMBL1193017 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
217.3
MW (Da)
0.45
ALogP
5
HBA
1
HBD
45.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-2A adrenergic receptor CHEMBL4744 | Ki | 7.29 | 7.29 | 51.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL5471 | Ki | 6.51 | 6.51 | 310.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-2A adrenergic receptor | Ki | = | 51.0 | nM | 7.29 | Binding affinity at Alpha-2 adrenergic receptor in calf cerebral cortex homogena... | 1359141 |
| Beta-1 adrenergic receptor | Ki | = | 310.0 | nM | 6.51 | Binding affinity at Beta-1 adrenergic receptor in guinea pigs by [125I]CYP displ... | 1359141 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1359141 | 10.1021/jm00099a012 | Alpha-2A adrenergic receptor | 1 |
| 1359141 | 10.1021/jm00099a012 | Beta-1 adrenergic receptor | 1 |
| 1359141 | 10.1021/jm00099a012 | Mus musculus | 1 |
| 1359141 | 10.1021/jm00099a012 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine