Compound Detail

CHEMBL92775

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N#Cc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL92775
Phase	Preclinical
Structure Type	MOL
InChI Key	XTRTWLAGVWOKQO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

345.4

MW (Da)

4.54

ALogP

HBA

HBD

53.1

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.0

Ki 1 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL220	IC50	7.0	7.0	100.9	4
Acetylcholinesterase CHEMBL220	Ki	7.0	7.0	100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	100.93	nM	7.0	Inhibition against Acetylcholinesterase (AChE)	8558505
Acetylcholinesterase	IC50	=	101.0	nM	7.0	Evaluated for the in vitro inhibition of the Acetylcholinesterase (AChE) from hu...	8064800
Acetylcholinesterase	IC50	=	101.0	nM	7.0	Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay	15481986
Acetylcholinesterase	IC50	=	101.0	nM	7.0	Inhibition of AChE	20053484
Acetylcholinesterase	Ki	=	100.0	nM	7.0	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

Data from ChEMBL 36 via Core Engine