Compound Detail
CHEMBL81661
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Basic Information
| ChEMBL ID | CHEMBL81661 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YEVKDYPUKCQOFQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
446.6
MW (Da)
4.30
ALogP
6
HBA
0
HBD
62.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 6.77 | 6.77 | 170.0 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 5.66 | 5.66 | 2205.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 15.0 | nM | 7.82 | Displacement of [125I]HEAT from human Alpha-1A adrenergic receptor | 12161153 |
| Alpha-1D adrenergic receptor | Ki | = | 170.0 | nM | 6.77 | Displacement of [125I]HEAT from human Alpha-1D adrenergic receptor | 12161153 |
| Alpha-1B adrenergic receptor | Ki | = | 2205.0 | nM | 5.66 | Displacement of [125I]-HEAT from human Alpha-1B adrenergic receptor | 12161153 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12161153 | 10.1016/s0960-894x(02)00436-5 | Alpha-1A adrenergic receptor | 1 |
| 12161153 | 10.1016/s0960-894x(02)00436-5 | Alpha-1B adrenergic receptor | 1 |
| 12161153 | 10.1016/s0960-894x(02)00436-5 | Alpha-1D adrenergic receptor | 1 |
| 12161153 | 10.1016/s0960-894x(02)00436-5 | Adrenergic receptors; alpha-1 A & B | 1 |
| 12161153 | 10.1016/s0960-894x(02)00436-5 | Alpha adrenergic receptor (1a and 1d) | 1 |
Data from ChEMBL 36 via Core Engine