Compound Detail

CHEMBL4588525

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c1ccc(COc2ccc(CCOCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4588525
Phase	Preclinical
Structure Type	MOL
InChI Key	UHCNDWKIQWKBPR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

494.7

MW (Da)

7.53

ALogP

HBA

HBD

43.4

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.82

IC50 2 meas. best 8.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cholinesterase CHEMBL5763	Ki	8.82	8.77	1.5	2
Cholinesterase CHEMBL1914	IC50	8.16	8.16	7.0	1
Acetylcholinesterase CHEMBL4078	Ki	6.96	6.96	110.0	2
Acetylcholinesterase CHEMBL220	IC50	6.34	6.34	454.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cholinesterase	Ki	=	1.5	nM	8.82	Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-su...	31376562
Cholinesterase	Ki	=	1.9	nM	8.72	Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-in...	31376562
Cholinesterase	IC50	=	6.95	nM	8.16	Inhibition of human serum BuChe by Ellman's method	31376562
Acetylcholinesterase	Ki	=	110.0	nM	6.96	Inhibition of electric eel AChE assessed as dissociation constant for enzyme-inh...	31376562
Acetylcholinesterase	Ki	=	110.0	nM	6.96	Inhibition of electric eel AChE assessed as dissociation constant for enzyme-sub...	31376562
Acetylcholinesterase	IC50	=	454.0	nM	6.34	Inhibition of human recombinant AChE expressed in HEK293 cells using acetylcholi...	31376562

PubMed	DOI	Target Context	# Activities
31376562	10.1016/j.ejmech.2019.07.053	Acetylcholinesterase	4
31376562	10.1016/j.ejmech.2019.07.053	Cholinesterase	3
31376562	10.1016/j.ejmech.2019.07.053	Unchecked	1
31376562	10.1016/j.ejmech.2019.07.053	Amyloid-beta precursor protein	1

Data from ChEMBL 36 via Core Engine