Compound Detail
CHEMBL5595898
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O=S(=O)(c1ccccc1)c1c[nH]c2c(C3CCN(CCc4c[nH]c5ccc(F)cc45)CC3)cccc12
Basic Information
| ChEMBL ID | CHEMBL5595898 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LYUYECMQLHJEJD-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
501.6
MW (Da)
6.04
ALogP
3
HBA
2
HBD
69.0
PSA (Ų)
0.30
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.6
IC50 1 meas. best 4.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 7.6 | 7.125 | 25.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.53 | 4.53 | 29300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 | Ki | = | 25.0 | nM | 7.6 | Displacement of [3H]-LSD from human 5-HT6 receptor extracted from CHO-K1 cell me... | 38901106 |
| 5-hydroxytryptamine receptor 6 | Ki | = | 226.0 | nM | 6.65 | Displacement of [3H]-Citalopram from human SERT extracted from HEK293 cell membr... | 38901106 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 29300.0 | nM | 4.53 | 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 | 4 |
| 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