Compound Detail
CHEMBL457866
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COc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OCCc2ccc([N+](=O)[O-])cc2)N3C)cc1.Cl
Basic Information
| ChEMBL ID | CHEMBL457866 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DILAIXDPRRLKOQ-DXWGQUKGSA-N |
| Parent Compound | CHEMBL1186312 |
| Active Moiety | CHEMBL1186312 |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
424.5
MW (Da)
3.96
ALogP
6
HBA
0
HBD
81.9
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.54
IC50 1 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 8.54 | 8.54 | 2.9 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 6.48 | 6.48 | 330.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 2.9 | nM | 8.54 | Displacement of [3H]paroxetine from 5HTT | 19053748 |
| Sodium-dependent dopamine transporter | IC50 | = | 42.0 | nM | 7.38 | Displacement of [3H]WIN-35428 from DAT | 19053748 |
| Sodium-dependent noradrenaline transporter | Ki | = | 330.0 | nM | 6.48 | Displacement of [3H]nisoxetine from NET | 19053748 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19053748 | 10.1021/jm801162z | Unchecked | 2 |
| 19053748 | 10.1021/jm801162z | Sodium-dependent dopamine transporter | 1 |
| 19053748 | 10.1021/jm801162z | Sodium-dependent serotonin transporter | 1 |
| 19053748 | 10.1021/jm801162z | Sodium-dependent noradrenaline transporter | 1 |
Data from ChEMBL 36 via Core Engine