Compound Detail

CHEMBL5629932

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Brc1ccc(Cn2cc(CNC3CCCCCC3)nn2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5629932
Phase	Preclinical
Structure Type	MOL
InChI Key	QGOXZNBUSSHYBZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

363.3

MW (Da)

3.90

ALogP

HBA

HBD

42.7

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 6.26

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL4078	IC50	6.26	6.26	550.0	1
Acetylcholinesterase CHEMBL220	IC50	6.21	6.21	621.0	1
Cholinesterase CHEMBL5763	IC50	4.76	4.76	17296.0	1
Unchecked CHEMBL612545	IC50	4.42	4.42	38177.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	550.0	nM	6.26	Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei...	37515920
Acetylcholinesterase	IC50	=	621.0	nM	6.21	Inhibition of human AChE	37515920
Cholinesterase	IC50	=	17296.0	nM	4.76	Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr...	37515920
Unchecked	IC50	=	38177.0	nM	4.42	Antagonist activity at GluN1-1a/GluN2B (unknown origin) expressed in xenopus lae...	37515920

PubMed	DOI	Target Context	# Activities
37515920	10.1016/j.ejmech.2023.115670	Acetylcholinesterase	2
37515920	10.1016/j.ejmech.2023.115670	Unchecked	2
37515920	10.1016/j.ejmech.2023.115670	Cholinesterase	1
37515920	10.1016/j.ejmech.2023.115670	ADMET	1

Data from ChEMBL 36 via Core Engine