Compound Detail

CHEMBL59782

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CCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL59782
Phase	Preclinical
Structure Type	MOL
InChI Key	XUHVEOJQELBGLL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

330.9

MW (Da)

6.15

ALogP

HBA

HBD

24.9

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.69

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL4078	IC50	8.69	8.245	2.0	2
Acetylcholinesterase CHEMBL220	IC50	7.89	7.8867	13.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	2.03	nM	8.69	Inhibition of electric eel AChE preincubated for 30 mins prior to horseradish pe...	23535563
Acetylcholinesterase	IC50	=	13.0	nM	7.89	Inhibitory activity against human erythrocyte acetylcholinesterase	10821713
Acetylcholinesterase	IC50	=	13.0	nM	7.89	Inhibition of AChE	20053484
Acetylcholinesterase	IC50	=	13.18	nM	7.88	Experimental pIC50 values for the inhibition of acetylcholinesterase	10821713
Acetylcholinesterase	IC50	=	16.0	nM	7.8	Inhibition of electric eel AChE using acetylthiocholine as substrate preincubate...	23535563

PubMed	DOI	Target Context	# Activities
23535563	10.1016/j.bmc.2013.02.047	Acetylcholinesterase	4
10821713	10.1021/jm990971t	Acetylcholinesterase	2
20053484	10.1016/j.ejmech.2009.12.038	Acetylcholinesterase	1

Data from ChEMBL 36 via Core Engine