Compound Detail
CHEMBL304943
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COc1ccccc1N1CCN(CCCCCCCn2nc(N3CCN(C(=O)c4ccco4)CC3)ccc2=O)CC1
Basic Information
| ChEMBL ID | CHEMBL304943 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTDRZQYDOXVGSZ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
562.7
MW (Da)
3.58
ALogP
9
HBA
0
HBD
87.3
PSA (Ų)
0.31
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 7.26 | 7.26 | 54.7 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | Ki | 7.02 | 7.02 | 96.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 | Ki | = | 54.7 | nM | 7.26 | Binding affinity towards alpha-1 adrenergic receptor in rat cortex membrane usin... | 11405649 |
| Adrenergic receptor alpha-2 | Ki | = | 96.0 | nM | 7.02 | 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