Compound Detail
CHEMBL67218
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COc1ccccc1N1CCN(CCCn2ncc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2=O)CC1
Basic Information
| ChEMBL ID | CHEMBL67218 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGFBDVGREGUAQU-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
541.0
MW (Da)
2.67
ALogP
9
HBA
0
HBD
87.3
PSA (Ų)
0.43
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 10.3 | 10.3 | 0.1 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 7.69 | 7.69 | 20.4 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | Ki | 6.17 | 6.17 | 680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.05 | nM | 10.3 | Displacement of [3H]prazosin from alpha-1-adrenoceptor in Wistar rat cerebral co... | 18490167 |
| Adrenergic receptor alpha-1 | Ki | = | 20.4 | nM | 7.69 | Binding affinity towards alpha-1 adrenergic receptor in rat cortex membrane usin... | 11405649 |
| Adrenergic receptor alpha-2 | Ki | = | 680.0 | nM | 6.17 | 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 |
| 18490167 | 10.1016/j.bmc.2008.04.058 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine