Compound Detail
CHEMBL197696
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CN(C)C(=O)Oc1ccc2c(c1)C=CCN(C)[C@@H]2CCOc1ccc([N+](=O)[O-])cc1
Basic Information
| ChEMBL ID | CHEMBL197696 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUOUWGWIRPBWCW-OAQYLSRUSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
411.5
MW (Da)
4.12
ALogP
6
HBA
0
HBD
85.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 8.22 | 8.22 | 6.0 | 2 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Acetylcholinesterase CHEMBL3198 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Acetylcholinesterase CHEMBL3199 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 6.0 | nM | 8.22 | Inhibitory concentration against serotonin transporter | 16220969 |
| Sodium-dependent serotonin transporter | IC50 | = | 6.0 | nM | 8.22 | Inhibition of rat synaptosome SERT | 31082225 |
| Sodium-dependent serotonin transporter | IC50 | = | 6.0 | nM | 8.22 | Inhibition of SERT (unknown origin) | 35858523 |
| Acetylcholinesterase | IC50 | = | 14.0 | nM | 7.85 | Inhibitory concentration against acetylcholinesterase | 16220969 |
| Acetylcholinesterase | IC50 | = | 14.0 | nM | 7.85 | Inhibition of mouse brain AChE | 31082225 |
| Acetylcholinesterase | IC50 | = | 14.0 | nM | 7.85 | Inhibition of rat AChE | 35858523 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16220969 | 10.1021/jm058225d | Acetylcholinesterase | 1 |
| 16220969 | 10.1021/jm058225d | Sodium-dependent serotonin transporter | 1 |
| 31082225 | 10.1021/acs.jmedchem.9b00017 | Acetylcholinesterase | 1 |
| 31082225 | 10.1021/acs.jmedchem.9b00017 | Sodium-dependent serotonin transporter | 1 |
| 35858523 | 10.1016/j.ejmech.2022.114606 | Acetylcholinesterase | 1 |
| 35858523 | 10.1016/j.ejmech.2022.114606 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine