Compound Detail

CHEMBL92629

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c1ccc(CN2CCC(CNc3noc4ccccc34)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL92629
Phase	Preclinical
Structure Type	MOL
InChI Key	PMVWXOVLDYBXSN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

321.4

MW (Da)

4.15

ALogP

HBA

HBD

41.3

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.5

Ki 1 meas. best 6.49

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL220	IC50	6.5	6.498	319.9	5
Acetylcholinesterase CHEMBL220	Ki	6.49	6.49	323.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	319.89	nM	6.5	Inhibition against Acetylcholinesterase (AChE)	8558505
Acetylcholinesterase	IC50	=	320.0	nM	6.5	Evaluated for the in vitro inhibition of the Acetylcholinesterase (AChE) from hu...	8064800
Acetylcholinesterase	IC50	=	320.0	nM	6.5	Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay	15481986
Acetylcholinesterase	IC50	=	320.0	nM	6.5	Inhibition of AChE	20053484
Acetylcholinesterase	IC50	=	323.59	nM	6.49	Inhibition of human acetylcholinesterase	21074294
Acetylcholinesterase	Ki	=	323.59	nM	6.49	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