Compound Detail

CHEMBL420625

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Nc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL420625
Phase	Preclinical
Structure Type	MOL
InChI Key	LLOAJMWVAODKLQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

335.4

MW (Da)

4.25

ALogP

HBA

HBD

55.3

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.7

Ki 1 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL220	IC50	7.7	7.7	19.9	5
Acetylcholinesterase CHEMBL220	Ki	7.7	7.7	19.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	20.0	nM	7.7	Inhibition against Acetylcholinesterase (AChE)	8558505
Acetylcholinesterase	IC50	=	20.0	nM	7.7	Evaluated for the in vitro inhibition of the Acetylcholinesterase (AChE) from hu...	8064800
Acetylcholinesterase	IC50	=	20.0	nM	7.7	Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay	15481986
Acetylcholinesterase	IC50	=	20.0	nM	7.7	Inhibition of AChE	20053484
Acetylcholinesterase	IC50	=	19.95	nM	7.7	Inhibition of human acetylcholinesterase	21074294
Acetylcholinesterase	Ki	=	19.95	nM	7.7	Binding affinity towards Acetylcholinesterase	15481986

PubMed	DOI	Target Context	# Activities
15481986	10.1021/jm049695v	Acetylcholinesterase	2
8558505	10.1021/jm950704x	Acetylcholinesterase	1
8064800	10.1021/jm00043a012	Acetylcholinesterase	1
20053484	10.1016/j.ejmech.2009.12.038	Acetylcholinesterase	1
21074294	10.1016/j.ejmech.2010.10.009	Acetylcholinesterase	1

Data from ChEMBL 36 via Core Engine