Compound Detail
CHEMBL66450
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COc1ccccc1OCCN1CCN(c2ccc(=O)n(CCCCN3CCN(c4ccccc4OC)CC3)n2)CC1
Basic Information
| ChEMBL ID | CHEMBL66450 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMDUFJCFZKSOPF-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
576.7
MW (Da)
3.06
ALogP
10
HBA
0
HBD
75.5
PSA (Ų)
0.29
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 9.22 | 9.22 | 0.6 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | Ki | 7.21 | 7.21 | 62.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 | Ki | = | 0.6 | nM | 9.22 | Binding affinity towards alpha-1 adrenergic receptor in rat cortex membrane usin... | 11405649 |
| Adrenergic receptor alpha-2 | Ki | = | 62.0 | nM | 7.21 | Binding affinity towards alpha-2 adrenergic receptor in rat cortex membrane usin... | 11405649 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11405649 | 10.1021/jm010821u | Adrenergic receptor alpha-2 | 2 |
| 11405649 | 10.1021/jm010821u | Adrenergic receptor alpha-1 | 1 |
Data from ChEMBL 36 via Core Engine