Compound Detail
CHEMBL2112790
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C[C@H]1CN(CCCn2c3ccc([N+](=O)[O-])cc3c3cc([N+](=O)[O-])ccc32)C[C@H](C)N1
Basic Information
| ChEMBL ID | CHEMBL2112790 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SSWKMYAPMFQZNI-GJZGRUSLSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
411.5
MW (Da)
3.68
ALogP
7
HBA
1
HBD
106.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.73
IC50 1 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 5.73 | 5.73 | 1850.0 | 1 |
| Norepinephrine transporter CHEMBL304 | Ki | 5.44 | 5.44 | 3660.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 5.43 | 5.43 | 3670.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 1850.0 | nM | 5.73 | Binding affinity against Serotonin transporter in male Sprague-Dawley rats using... | 10543888 |
| Norepinephrine transporter | Ki | = | 3660.0 | nM | 5.44 | The compound was tested for binding affinity nisoxatine ligand | 10543888 |
| Sodium-dependent dopamine transporter | IC50 | = | 3670.0 | nM | 5.43 | Inhibition of Dopamine uptake in male Sprague-Dawley rats using [3H]DA ligand | 10543888 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10543888 | 10.1021/jm9902943 | Sodium-dependent dopamine transporter | 2 |
| 10543888 | 10.1021/jm9902943 | Sodium-dependent serotonin transporter | 1 |
| 10543888 | 10.1021/jm9902943 | Norepinephrine transporter | 1 |
Data from ChEMBL 36 via Core Engine