Compound Detail

CHEMBL3262479

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CN1c2ccc(OCc3ccccc3)cc2C(=O)N2CCc3c([nH]c4ccccc34)C21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3262479
Phase	Preclinical
Structure Type	MOL
InChI Key	NKKITZOSLYEBJO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

409.5

MW (Da)

4.89

ALogP

HBA

HBD

48.6

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.06

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cholinesterase CHEMBL1914	IC50	6.06	6.06	880.0	1
Cholinesterase CHEMBL5763	IC50	6.06	6.06	880.0	1
Acetylcholinesterase CHEMBL220	IC50	5.52	5.52	3000.0	1
Acetylcholinesterase CHEMBL4078	IC50	5.52	5.52	3010.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cholinesterase	IC50	=	880.0	nM	6.06	Inhibition of equine serum BChE by Ellman's method	24819955
Cholinesterase	IC50	=	880.0	nM	6.06	Inhibition of BuChE (unknown origin) using acetylthiocholine iodide as substrate...	33528252
Acetylcholinesterase	IC50	=	3010.0	nM	5.52	Inhibition of electric eel AChE by Ellman's method	24819955
Acetylcholinesterase	IC50	=	3000.0	nM	5.52	Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate ...	33528252

PubMed	DOI	Target Context	# Activities
24819955	10.1016/j.ejmech.2014.05.002	Cholinesterase	2
24819955	10.1016/j.ejmech.2014.05.002	Acetylcholinesterase	2
24819955	10.1016/j.ejmech.2014.05.002	Unchecked	1
33528252	10.1021/acs.jmedchem.0c01887	Acetylcholinesterase	1
33528252	10.1021/acs.jmedchem.0c01887	Cholinesterase	1

Data from ChEMBL 36 via Core Engine