Compound Detail

CHEMBL1927130

Enter ChEMBL ID:

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

COc1ccc2cc3[n+](cc2c1OCCCOc1cccc(O)c1)CCc1cc2c(cc1-3)OCO2.[Br-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1927130
Phase	Preclinical
Structure Type	MOL
InChI Key	ANUYLZYSWAXKSV-UHFFFAOYSA-N
Parent Compound	CHEMBL1962807
Active Moiety	CHEMBL1962807

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 6.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL4078	IC50	6.2	6.2	628.0	1
Butyrylcholinesterase CHEMBL5077	IC50	6.05	6.0	898.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	628.0	nM	6.2	Inhibition of electric eel AChE using acetylcholine chloride as substrate preinc...	22041172
Butyrylcholinesterase	IC50	=	898.0	nM	6.05	Inhibition of equine serum BuChE using acetylcholine as substrate preincubated f...	22041172
Butyrylcholinesterase	IC50	=	1130.0	nM	5.95	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