Compound Detail

CHEMBL381499

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O=C(CCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)NCCc1c[nH]c2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL381499
Phase	Preclinical
Structure Type	MOL
InChI Key	DJYUJPYMPVRRIB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

503.1

MW (Da)

6.97

ALogP

HBA

HBD

69.8

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 10.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL220	IC50	10.0	10.0	0.1	1
Acetylcholinesterase CHEMBL4768	IC50	9.7	9.7	0.2	2
Butyrylcholinesterase CHEMBL5077	IC50	8.09	8.09	8.1	1
Cholinesterase CHEMBL1914	IC50	7.46	7.46	35.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	0.1	nM	10.0	Inhibition of human AChE	16420031
Acetylcholinesterase	IC50	=	0.2	nM	9.7	Inhibition of AchE from bovine erythrocytes	16420031
Acetylcholinesterase	IC50	=	0.2	nM	9.7	Inhibition of bovine erythrocyte AchE using acetylthiocholine as substrate by El...	27876467
Butyrylcholinesterase	IC50	=	8.1	nM	8.09	Inhibition of BuChE from horse serum	16420031
Cholinesterase	IC50	=	35.0	nM	7.46	Inhibition of human BuChE	16420031

PubMed	DOI	Target Context	# Activities
27876467	10.1016/j.ejmech.2016.10.060	Acetylcholinesterase	4
16420031	10.1021/jm050746d	Acetylcholinesterase	2
30744931	10.1016/j.bmc.2019.01.025	Acetylcholinesterase	2
16420031	10.1021/jm050746d	Butyrylcholinesterase	1
16420031	10.1021/jm050746d	Cholinesterase	1
16420031	10.1021/jm050746d	Cholinesterases; ACHE & BCHE	1

Data from ChEMBL 36 via Core Engine