Compound Detail

CHEMBL1927132

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COc1ccc2cc3[n+](cc2c1OCCCOc1ccc(O)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1927132
Phase	Preclinical
Structure Type	MOL
InChI Key	RIUXXUICEHGRRL-UHFFFAOYSA-N
Parent Compound	CHEMBL1962808
Active Moiety	CHEMBL1962808

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

472.5

MW (Da)

4.64

ALogP

HBA

HBD

70.3

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL4078	IC50	6.34	6.34	460.0	1
Butyrylcholinesterase CHEMBL5077	IC50	5.78	5.735	1660.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	460.0	nM	6.34	Inhibition of electric eel AChE using acetylcholine chloride as substrate preinc...	22041172
Butyrylcholinesterase	IC50	=	1660.0	nM	5.78	Inhibition of equine serum BuChE using acetylcholine as substrate preincubated f...	22041172
Butyrylcholinesterase	IC50	=	2060.0	nM	5.69	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