Compound Detail
CHEMBL5188712
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CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)NCc4cccc(C(CCNC)Oc5ccccc5OC)c4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
Basic Information
| ChEMBL ID | CHEMBL5188712 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FBWUWTQZQBGCDE-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
954.2
MW (Da)
7.66
ALogP
11
HBA
3
HBD
182.3
PSA (Ų)
0.02
QED
3
Ro5 Violations
24
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Norepinephrine transporter CHEMBL304 | Ki | 7.37 | 7.37 | 43.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 6.11 | 6.11 | 785.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 5.81 | 5.81 | 1540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Norepinephrine transporter | Ki | = | 43.0 | nM | 7.37 | Displacement of [3H]-nisoxetine from NET in Sprague-Dawley rat brain prefrontal ... | 34355183 |
| Sodium-dependent serotonin transporter | Ki | = | 785.0 | nM | 6.11 | Displacement of [3H]-citalopram from SERT in Sprague-Dawley rat brainstem incuba... | 34355183 |
| Sodium-dependent dopamine transporter | Ki | = | 1540.0 | nM | 5.81 | Displacement of [3H]-WIN 3542875 from DAT in Sprague-Dawley rat brain striatum i... | 34355183 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34355183 | 10.1039/D1MD00072A | Sodium-dependent serotonin transporter | 3 |
| 34355183 | 10.1039/D1MD00072A | Sodium-dependent noradrenaline transporter | 3 |
| 34355183 | 10.1039/D1MD00072A | Sodium-dependent dopamine transporter | 2 |
| 34355183 | 10.1039/D1MD00072A | Unchecked | 2 |
| 34355183 | 10.1039/D1MD00072A | Norepinephrine transporter | 1 |
Data from ChEMBL 36 via Core Engine