Compound Detail

CHEMBL1927129

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1ccc2cc3[n+](cc2c1OCCc1cccc(O)c1)CCc1cc2c(cc1-3)OCO2.[Br-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1927129
Phase	Preclinical
Structure Type	MOL
InChI Key	JBZHKWVRGKGHOY-UHFFFAOYSA-N
Parent Compound	CHEMBL1962587
Active Moiety	CHEMBL1962587

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

442.5

MW (Da)

4.41

ALogP

HBA

HBD

61.0

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL4078	IC50	6.38	6.38	422.0	1
Butyrylcholinesterase CHEMBL5077	IC50	5.65	5.615	2260.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	422.0	nM	6.38	Inhibition of electric eel AChE using acetylcholine chloride as substrate preinc...	22041172
Butyrylcholinesterase	IC50	=	2260.0	nM	5.65	Inhibition of equine serum BuChE using acetylcholine as substrate preincubated f...	22041172
Butyrylcholinesterase	IC50	=	2640.0	nM	5.58	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