Compound Detail

CHEMBL4878361

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O=S(=O)(c1ccccc1)n1ccc2c(OCCNCCNCc3ccccc3)cccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4878361
Phase	Preclinical
Structure Type	MOL
InChI Key	KTSMSTZRQCMLRV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

449.6

MW (Da)

3.64

ALogP

HBA

HBD

72.4

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.28

Ki 1 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 6 CHEMBL3371	Ki	8.52	8.52	3.0	1
Cholinesterase CHEMBL5763	IC50	6.28	6.28	527.9	1
Acetylcholinesterase CHEMBL4078	IC50	5.54	5.54	2869.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 6	Ki	=	3.0	nM	8.52	Displacement of [3H]-LSD from human 5HT6R expressed in CHO-K1 cell membranes inc...	34461507
Cholinesterase	IC50	=	527.9	nM	6.28	Inhibition of equine serum BuChE using butyrylthiocholine as substrate incubated...	34461507
Acetylcholinesterase	IC50	=	2869.0	nM	5.54	Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incu...	34461507

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	2
34461507	10.1016/j.ejmech.2021.113783	Amyloid-beta precursor protein	2
34461507	10.1016/j.ejmech.2021.113783	Acetylcholinesterase	1
34461507	10.1016/j.ejmech.2021.113783	Unchecked	1

Data from ChEMBL 36 via Core Engine