Compound Detail
CHEMBL3752059
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CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL3752059 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LQOJVFVDIIDILZ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
556.1
MW (Da)
4.45
ALogP
5
HBA
1
HBD
76.2
PSA (Ų)
0.42
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 7.43 | 7.43 | 36.8 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL324 | Ki | 7.02 | 7.02 | 95.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 36.8 | nM | 7.43 | Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membr... | 26748694 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 95.6 | nM | 7.02 | Displacement of [3H]mesulergine from 5HT2C in Sprague-Dawley rat whole brain mem... | 26748694 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26748694 | 10.1016/j.bmcl.2015.12.071 | 5-hydroxytryptamine receptor 2C | 1 |
| 26748694 | 10.1016/j.bmcl.2015.12.071 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine