Compound Detail
CHEMBL5176356
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CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)NCc4ccc5c(c4)C(C)(C)OC5(CCCNC)c4ccccc4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
Basic Information
| ChEMBL ID | CHEMBL5176356 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FVGKVLVGEBIVEV-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
978.3
MW (Da)
8.43
ALogP
10
HBA
3
HBD
173.1
PSA (Ų)
0.03
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 6.02 | 6.02 | 964.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 5.94 | 5.94 | 1144.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 964.0 | nM | 6.02 | Displacement of [3H]-WIN 3542875 from DAT in Sprague-Dawley rat brain striatum i... | 34355183 |
| Sodium-dependent serotonin transporter | Ki | = | 1144.0 | nM | 5.94 | Displacement of [3H]-citalopram from SERT in Sprague-Dawley rat brainstem incuba... | 34355183 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34355183 | 10.1039/D1MD00072A | Norepinephrine transporter | 1 |
| 34355183 | 10.1039/D1MD00072A | Sodium-dependent dopamine transporter | 1 |
| 34355183 | 10.1039/D1MD00072A | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine