Compound Detail
CHEMBL118770
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CC(C)Oc1ccccc1N1CCN(CCCCCCCn2ncc(Cl)c(N3CCN(C(=O)c4ccco4)CC3)c2=O)CC1
Basic Information
| ChEMBL ID | CHEMBL118770 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JKHJBBRCYYHTJO-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
625.2
MW (Da)
5.01
ALogP
9
HBA
0
HBD
87.3
PSA (Ų)
0.25
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 10.1 | 10.1 | 0.1 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | Ki | 9.18 | 9.18 | 0.7 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 8.94 | 8.94 | 1.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 | Ki | = | 0.08 | nM | 10.1 | Binding affinity for Alpha-1 adrenergic receptor in rat cortex membranes using [... | 12877594 |
| Adrenergic receptor alpha-2 | Ki | = | 0.66 | nM | 9.18 | Binding affinity for Alpha-2 adrenergic receptor in rat cortex membranes using [... | 12877594 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 1.16 | nM | 8.94 | Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat cortex... | 12877594 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12877594 | 10.1021/jm0307842 | Adrenergic receptor alpha-1 | 1 |
| 12877594 | 10.1021/jm0307842 | Adrenergic receptor alpha-2 | 1 |
| 12877594 | 10.1021/jm0307842 | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine