Compound Detail

CHEMBL603256

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CN(Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OCCCCCN4CCCCC4)cc3C2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL603256
Phase	Preclinical
Structure Type	MOL
InChI Key	MUBGEWUJBWWEGW-AWSUPERCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

522.7

MW (Da)

7.18

ALogP

HBA

HBD

32.8

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL220	IC50	6.7	6.7	200.0	2
Cholinesterase CHEMBL1914	IC50	5.11	5.11	7700.0	1
SH-SY5Y CHEMBL614910	IC50	4.63	4.63	23280.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	200.0	nM	6.7	Inhibition of human recombinant AChE preincubated for 20 mins before substrate a...	20171894
Acetylcholinesterase	IC50	=	200.0	nM	6.7	Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate...	26003339
Cholinesterase	IC50	=	7700.0	nM	5.11	Inhibition of human BuChE preincubated for 20 mins before substrate addition by ...	20171894
SH-SY5Y	IC50	=	23280.0	nM	4.63	Neurotoxicity against human SH-SY5Y cells assessed as inhibition of cell viabili...	26003339

PubMed	DOI	Target Context	# Activities
20171894	10.1016/j.bmc.2010.01.071	Unchecked	2
20171894	10.1016/j.bmc.2010.01.071	Acetylcholinesterase	2
20171894	10.1016/j.bmc.2010.01.071	Cholinesterase	1
26003339	10.1016/j.bmcl.2015.05.002	Beta-secretase 1	1
26003339	10.1016/j.bmcl.2015.05.002	SH-SY5Y	1
26003339	10.1016/j.bmcl.2015.05.002	Acetylcholinesterase	1

Data from ChEMBL 36 via Core Engine