Compound Detail

CHEMBL4572757

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Oc1ccc(CNCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4572757
Phase	Preclinical
Structure Type	MOL
InChI Key	KRJKXHMZSOYNPZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

419.6

MW (Da)

5.29

ALogP

HBA

HBD

77.4

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.77

IC50 2 meas. best 7.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cholinesterase CHEMBL5763	Ki	8.77	8.435	1.7	2
Cholinesterase CHEMBL1914	IC50	7.64	7.64	22.9	1
Acetylcholinesterase CHEMBL220	IC50	7.54	7.54	29.0	1
Acetylcholinesterase CHEMBL4078	Ki	7.24	7.08	58.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cholinesterase	Ki	=	1.7	nM	8.77	Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-su...	31376562
Cholinesterase	Ki	=	7.9	nM	8.1	Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-in...	31376562
Cholinesterase	IC50	=	22.9	nM	7.64	Inhibition of human serum BuChe by Ellman's method	31376562
Acetylcholinesterase	IC50	=	29.0	nM	7.54	Inhibition of human recombinant AChE expressed in HEK293 cells using acetylcholi...	31376562
Acetylcholinesterase	Ki	=	58.0	nM	7.24	Inhibition of electric eel AChE assessed as dissociation constant for enzyme-sub...	31376562
Acetylcholinesterase	Ki	=	120.0	nM	6.92	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	Cholinesterase	3
31376562	10.1016/j.ejmech.2019.07.053	Acetylcholinesterase	3
31376562	10.1016/j.ejmech.2019.07.053	Unchecked	1

Data from ChEMBL 36 via Core Engine