Compound Detail

CHEMBL599644

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CN(Cc1ccccc1)Cc1ccc(/C=C2\CCc3cc(OCCCCCN4CCCCC4)ccc3C2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL599644
Phase	Preclinical
Structure Type	MOL
InChI Key	YEUHJVFRRWHHMS-INKHBPHZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

536.8

MW (Da)

7.57

ALogP

HBA

HBD

32.8

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.28

Ki 1 meas. best 7.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL220	IC50	7.28	7.28	52.0	2
Acetylcholinesterase CHEMBL220	Ki	7.21	7.21	61.1	1
Cholinesterase CHEMBL1914	IC50	5.3	5.3	5010.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	52.0	nM	7.28	Inhibition of human recombinant AChE preincubated for 20 mins before substrate a...	20171894
Acetylcholinesterase	IC50	=	52.0	nM	7.28	Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate...	26003339
Acetylcholinesterase	Ki	=	61.1	nM	7.21	Inhibition of human recombinant AChE-mediated hydrolysis of acetylcholine by Lin...	20171894
Cholinesterase	IC50	=	5010.0	nM	5.3	Inhibition of human BuChE preincubated for 20 mins before substrate addition by ...	20171894

PubMed	DOI	Target Context	# Activities
20171894	10.1016/j.bmc.2010.01.071	Acetylcholinesterase	3
20171894	10.1016/j.bmc.2010.01.071	Unchecked	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	Acetylcholinesterase	1

Data from ChEMBL 36 via Core Engine