Compound Detail
CHEMBL5595568
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N#Cc1ccc2[nH]cc(CCCCN3CCC(c4cccc5c(S(=O)(=O)c6ccccc6)c[nH]c45)CC3)c2c1
Basic Information
| ChEMBL ID | CHEMBL5595568 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | REVKESRNKXNYIF-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
536.7
MW (Da)
6.56
ALogP
4
HBA
2
HBD
92.8
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.61
Ki 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 8.4 | 7.98 | 4.0 | 2 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | IC50 | 6.61 | 6.61 | 244.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 | Ki | = | 4.0 | nM | 8.4 | Displacement of [3H]-Citalopram from human SERT extracted from HEK293 cell membr... | 38901106 |
| 5-hydroxytryptamine receptor 6 | Ki | = | 27.5 | nM | 7.56 | Displacement of [3H]-LSD from human 5-HT6 receptor extracted from CHO-K1 cell me... | 38901106 |
| 5-hydroxytryptamine receptor 6 | IC50 | = | 244.0 | nM | 6.61 | Inhibition of human SERT extracted from HEK293 cell membrane assessed as inhibit... | 38901106 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 4600.0 | nM | 5.34 | Inhibition of hERG expressed in CHO cells measured for 30 mins by electrophysiol... | 38901106 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38901106 | 10.1016/j.ejmech.2024.116601 | 5-hydroxytryptamine receptor 6 | 5 |
| 38901106 | 10.1016/j.ejmech.2024.116601 | Adrenergic receptor alpha-1 | 1 |
| 38901106 | 10.1016/j.ejmech.2024.116601 | Histamine H1 receptor | 1 |
| 38901106 | 10.1016/j.ejmech.2024.116601 | Muscarinic acetylcholine receptor M1 | 1 |
| 38901106 | 10.1016/j.ejmech.2024.116601 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine