Compound Detail
CHEMBL216773
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CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NC[C@H]4CC[C@H](C(=O)NCCN5C6CCC5[C@@H](C(=O)OC)[C@@H](c5ccc(Cl)c(Cl)c5)C6)CC4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
Basic Information
| ChEMBL ID | CHEMBL216773 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NYBAGOILAMMUMR-NCHKHCDFSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
1037.1
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 6.36 | 6.36 | 436.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 6.2 | 6.2 | 627.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 6.15 | 6.15 | 705.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 436.0 | nM | 6.36 | Displacement of [3H]dopamine from human DAT expressed in COS7 cells | 16302792 |
| Sodium-dependent noradrenaline transporter | Ki | = | 627.0 | nM | 6.2 | Displacement of [3H]dopamine from human NET expressed in COS7 cells | 16302792 |
| Sodium-dependent serotonin transporter | Ki | = | 705.0 | nM | 6.15 | Displacement of [3H]5HT from human SERT expressed in COS7 cells | 16302792 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16302792 | 10.1021/jm050431y | Sodium-dependent dopamine transporter | 1 |
| 16302792 | 10.1021/jm050431y | Sodium-dependent noradrenaline transporter | 1 |
| 16302792 | 10.1021/jm050431y | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine