Compound Detail

CHEMBL1927134

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COc1ccc2cc3[n+](cc2c1OCCC(=O)NCCc1c[nH]c2ccccc12)CCc1cc2c(cc1-3)OCO2.[Br-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1927134
Phase	Preclinical
Structure Type	MOL
InChI Key	ZKVFILCCWDFUOF-UHFFFAOYSA-N
Parent Compound	CHEMBL1962676
Active Moiety	CHEMBL1962676

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

536.6

MW (Da)

4.70

ALogP

HBA

HBD

85.7

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL4078	IC50	5.96	5.96	1110.0	1
Butyrylcholinesterase CHEMBL5077	IC50	5.84	5.815	1460.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	1110.0	nM	5.96	Inhibition of electric eel AChE using acetylcholine chloride as substrate preinc...	22041172
Butyrylcholinesterase	IC50	=	1460.0	nM	5.84	Inhibition of equine serum BuChE using acetylcholine as substrate preincubated f...	22041172
Butyrylcholinesterase	IC50	=	1640.0	nM	5.79	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