Compound Detail
CHEMBL5592369
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O=S(=O)(c1ccccc1)c1c[nH]c2c(C3CCN(CCCc4c[nH]c5ccc(Cl)cc45)CC3)cccc12
Basic Information
| ChEMBL ID | CHEMBL5592369 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VJVCCLYEGDJQEL-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
532.1
MW (Da)
6.95
ALogP
3
HBA
2
HBD
69.0
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.05
Ki 2 meas. best 7.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 7.87 | 7.615 | 13.5 | 2 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | IC50 | 6.05 | 6.05 | 886.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.02 | 5.02 | 9500.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.51 | 4.425 | 31000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 169.1 | mL.min-1.g-1 | Rattus norvegicus |
| T1/2 | 0.6833 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 | Ki | = | 13.5 | nM | 7.87 | Displacement of [3H]-LSD from human 5-HT6 receptor extracted from CHO-K1 cell me... | 38901106 |
| 5-hydroxytryptamine receptor 6 | Ki | = | 44.0 | nM | 7.36 | Displacement of [3H]-Citalopram from human SERT extracted from HEK293 cell membr... | 38901106 |
| 5-hydroxytryptamine receptor 6 | IC50 | = | 886.0 | nM | 6.05 | Inhibition of human SERT extracted from HEK293 cell membrane assessed as inhibit... | 38901106 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 9500.0 | nM | 5.02 | Inhibition of hERG expressed in CHO cells measured for 30 mins by electrophysiol... | 38901106 |
| ADMET | IC50 | = | 31000.0 | nM | 4.51 | Hepatotoxicity in human HepG2 cells incubated for 24 hrs by PrestoBlue reagent b... | 38901106 |
| ADMET | IC50 | = | 46000.0 | nM | 4.34 | Neurotoxicity in mouse HT-22 cells incubated for 24 hrs by PrestoBlue reagent ba... | 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 | ADMET | 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 |
| 38901106 | 10.1016/j.ejmech.2024.116601 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine