Compound Detail
CHEMBL175911
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C/C(=C\c1ccccc1)CN1CCN(C[C@@H]2ON=C3c4ccc(OC(=O)C5CC5)cc4OC[C@H]32)CC1
Basic Information
| ChEMBL ID | CHEMBL175911 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | COPXFRMTXFPQKE-JZACSLLISA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
487.6
MW (Da)
3.83
ALogP
7
HBA
0
HBD
63.6
PSA (Ų)
0.44
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 9.52 | 9.52 | 0.3 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 9.05 | 9.05 | 0.9 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.58 | 7.58 | 26.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-2C adrenergic receptor | Ki | = | 0.3 | nM | 9.52 | Binding affinity for alpha-2C adrenergic receptor | 15771448 |
| Alpha-2A adrenergic receptor | Ki | = | 0.9 | nM | 9.05 | Binding affinity for alpha-2A adrenergic receptor | 15771448 |
| Sodium-dependent serotonin transporter | Ki | = | 26.0 | nM | 7.58 | Binding affinity for serotonin transporter | 15771448 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15771448 | 10.1021/jm049619s | Sodium-dependent serotonin transporter | 2 |
| 15771448 | 10.1021/jm049619s | Alpha-2A adrenergic receptor | 1 |
| 15771448 | 10.1021/jm049619s | Alpha-2C adrenergic receptor | 1 |
| 15771448 | 10.1021/jm049619s | Adrenergic receptor alpha-2 | 1 |
Data from ChEMBL 36 via Core Engine