Compound Detail
CHEMBL4874513
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O=S(=O)(c1ccccc1)n1ccc2c(OCCNCCCCNc3c4c(nc5ccccc35)CCCC4)cccc21
Basic Information
| ChEMBL ID | CHEMBL4874513 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RGVNNAMFFGOWSE-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
568.7
MW (Da)
6.17
ALogP
7
HBA
2
HBD
85.2
PSA (Ų)
0.18
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.03
Ki 1 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 8.46 | 8.46 | 3.5 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 8.03 | 8.03 | 9.4 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 7.24 | 7.24 | 57.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 | Ki | = | 3.5 | nM | 8.46 | Displacement of [3H]-LSD from human 5HT6R expressed in CHO-K1 cell membranes inc... | 34461507 |
| Cholinesterase | IC50 | = | 9.39 | nM | 8.03 | Inhibition of equine serum BuChE using butyrylthiocholine as substrate incubated... | 34461507 |
| Acetylcholinesterase | IC50 | = | 57.54 | nM | 7.24 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incu... | 34461507 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34461507 | 10.1016/j.ejmech.2021.113783 | 5-hydroxytryptamine receptor 6 | 2 |
| 34461507 | 10.1016/j.ejmech.2021.113783 | Cholinesterase | 1 |
| 34461507 | 10.1016/j.ejmech.2021.113783 | Acetylcholinesterase | 1 |
| 34461507 | 10.1016/j.ejmech.2021.113783 | Amyloid-beta precursor protein | 1 |
Data from ChEMBL 36 via Core Engine