Compound Detail

CHEMBL4531167

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Oc1ccc(CCOCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4531167
Phase	Preclinical
Structure Type	MOL
InChI Key	AZMKNSQZSVBTKB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

404.6

MW (Da)

5.66

ALogP

HBA

HBD

54.4

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.35

IC50 2 meas. best 8.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cholinesterase CHEMBL5763	Ki	8.35	8.35	4.5	1
Cholinesterase CHEMBL1914	IC50	8.22	8.22	6.1	1
Acetylcholinesterase CHEMBL4078	Ki	7.0	6.925	100.0	2
Acetylcholinesterase CHEMBL220	IC50	6.85	6.85	142.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cholinesterase	Ki	=	4.5	nM	8.35	Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-su...	31376562
Cholinesterase	IC50	=	6.06	nM	8.22	Inhibition of human serum BuChe by Ellman's method	31376562
Acetylcholinesterase	Ki	=	100.0	nM	7.0	Inhibition of electric eel AChE assessed as dissociation constant for enzyme-sub...	31376562
Acetylcholinesterase	IC50	=	142.0	nM	6.85	Inhibition of human recombinant AChE expressed in HEK293 cells using acetylcholi...	31376562
Acetylcholinesterase	Ki	=	140.0	nM	6.85	Inhibition of electric eel AChE assessed as dissociation constant for enzyme-inh...	31376562

PubMed	DOI	Target Context	# Activities
31376562	10.1016/j.ejmech.2019.07.053	Acetylcholinesterase	3
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