Compound Detail

CHEMBL3276412

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[Br-].[Br-].c1ccc2c(c1)c[n+](Cc1ccc(C[n+]3cc4ccccc4c4ccccc43)cc1)c1ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3276412
Phase	Preclinical
Structure Type	MOL
InChI Key	JNTRESZWZUEBDP-UHFFFAOYSA-L
Parent Compound	CHEMBL3306943
Active Moiety	CHEMBL3306943

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

462.6

MW (Da)

6.97

ALogP

HBA

HBD

7.8

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Butyrylcholinesterase CHEMBL5077	Ki	7.24	6.94	57.0	2
Acetylcholinesterase CHEMBL4078	Ki	6.75	6.45	180.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Butyrylcholinesterase	Ki	=	57.0	nM	7.24	Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acet...	592327
Acetylcholinesterase	Ki	=	180.0	nM	6.75	Reversible mixed-type inhibition of electric eel acetylcholinesterase using acet...	592327
Butyrylcholinesterase	Ki	=	230.0	nM	6.64	Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acet...	592327
Acetylcholinesterase	Ki	=	710.0	nM	6.15	Reversible mixed-type inhibition of electric eel acetylcholinesterase using acet...	592327

PubMed	DOI	Target Context	# Activities
592327	10.1021/jm00222a016	Acetylcholinesterase	2
592327	10.1021/jm00222a016	Butyrylcholinesterase	2

Data from ChEMBL 36 via Core Engine