Compound Detail

CHEMBL1927131

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COc1ccc2cc3[n+](cc2c1OCCCCOc1cccc(O)c1)CCc1cc2c(cc1-3)OCO2.[Br-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1927131
Phase	Preclinical
Structure Type	MOL
InChI Key	UWKFXYFAOVZELA-UHFFFAOYSA-N
Parent Compound	CHEMBL1962698
Active Moiety	CHEMBL1962698

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

486.5

MW (Da)

5.03

ALogP

HBA

HBD

70.3

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.26

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL4078	IC50	6.26	6.26	547.0	1
Butyrylcholinesterase CHEMBL5077	IC50	5.72	5.67	1920.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	547.0	nM	6.26	Inhibition of electric eel AChE using acetylcholine chloride as substrate preinc...	22041172
Butyrylcholinesterase	IC50	=	1920.0	nM	5.72	Inhibition of equine serum BuChE using acetylcholine as substrate preincubated f...	22041172
Butyrylcholinesterase	IC50	=	2400.0	nM	5.62	Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate ...	22041172

PubMed	DOI	Target Context	# Activities
22041172	10.1016/j.bmc.2011.09.040	Butyrylcholinesterase	2
22041172	10.1016/j.bmc.2011.09.040	Unchecked	2
22041172	10.1016/j.bmc.2011.09.040	Acetylcholinesterase	1
22041172	10.1016/j.bmc.2011.09.040	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine