Compound Detail
CHEMBL2112983
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C/c4ccccc4)CC3)[C@@H]1CN2
Basic Information
| ChEMBL ID | CHEMBL2112983 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWFFXPGAYIJUAN-ZPWQMVEJSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
448.6
MW (Da)
3.18
ALogP
7
HBA
1
HBD
58.6
PSA (Ų)
0.70
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 8.27 | 8.27 | 5.4 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 8.1 | 8.1 | 7.9 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 8.01 | 8.01 | 9.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-2C adrenergic receptor | Ki | = | 5.4 | nM | 8.27 | Binding affinity for alpha-2C adrenergic receptor | 15771448 |
| Alpha-2A adrenergic receptor | Ki | = | 7.9 | nM | 8.1 | Binding affinity for alpha-2A adrenergic receptor | 15771448 |
| Sodium-dependent serotonin transporter | Ki | = | 9.7 | nM | 8.01 | 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