Compound Detail
CHEMBL2112973
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CCNC(=O)N1C[C@@H]2C(=NO[C@H]2CN2CCN(C/C=C/c3ccccc3)CC2)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL2112973 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SPMYVDNOOYXROZ-BSNUYDGMSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
459.6
MW (Da)
3.29
ALogP
5
HBA
1
HBD
60.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 8.57 | 8.57 | 2.7 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.64 | 7.64 | 23.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-2C adrenergic receptor | Ki | = | 2.7 | nM | 8.57 | Binding affinity for alpha-2C adrenergic receptor | 15771448 |
| Alpha-2A adrenergic receptor | Ki | = | 20.0 | nM | 7.7 | Binding affinity for alpha-2A adrenergic receptor | 15771448 |
| Sodium-dependent serotonin transporter | Ki | = | 23.0 | nM | 7.64 | Binding affinity for serotonin transporter | 15771448 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15771448 | 10.1021/jm049619s | Alpha-2A adrenergic receptor | 1 |
| 15771448 | 10.1021/jm049619s | Alpha-2C adrenergic receptor | 1 |
| 15771448 | 10.1021/jm049619s | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine