Compound Detail

CHEMBL395926

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C[N+](C)(C)CCC(=O)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL395926
Phase	Preclinical
Structure Type	MOL
InChI Key	ZOBLVFXUVZGOLQ-UHFFFAOYSA-O

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

360.4

MW (Da)

3.48

ALogP

HBA

HBD

59.1

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL4078	IC50	8.32	8.32	4.8	2
Butyrylcholinesterase CHEMBL5077	IC50	5.55	5.55	2820.0	1
Cholinesterase CHEMBL5763	IC50	5.55	5.55	2820.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	4.81	nM	8.32	Inhibition of electric eel AChE	17451950
Acetylcholinesterase	IC50	=	4.81	nM	8.32	Inhibition of electric eel AChE by Ellman's method	19243862
Butyrylcholinesterase	IC50	=	2820.0	nM	5.55	Inhibition of equine serum BuChE	17451950
Cholinesterase	IC50	=	2820.0	nM	5.55	Inhibition of equine serum BuChE by Ellman's method	19243862

PubMed	DOI	Target Context	# Activities
17451950	10.1016/j.bmcl.2007.04.015	Butyrylcholinesterase	1
17451950	10.1016/j.bmcl.2007.04.015	Unchecked	1
17451950	10.1016/j.bmcl.2007.04.015	Acetylcholinesterase	1
19243862	10.1016/j.ejmech.2009.01.021	Unchecked	1
19243862	10.1016/j.ejmech.2009.01.021	Cholinesterase	1
19243862	10.1016/j.ejmech.2009.01.021	Acetylcholinesterase	1

Data from ChEMBL 36 via Core Engine