Compound Detail

CHEMBL3262665

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COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCCCC3C)cc1)NCC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3262665
Phase	Preclinical
Structure Type	MOL
InChI Key	FINWRTHNMLWWST-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

480.7

MW (Da)

5.95

ALogP

HBA

HBD

43.0

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.02

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL4078	IC50	6.02	6.02	950.0	1
Acetylcholinesterase CHEMBL220	IC50	5.66	5.66	2200.0	1
Cholinesterase CHEMBL5763	IC50	5.5	5.5	3130.0	1
Cholinesterase CHEMBL1914	IC50	5.23	5.23	5830.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	950.0	nM	6.02	Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei...	24726809
Acetylcholinesterase	IC50	=	2200.0	nM	5.66	Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as subst...	24726809
Cholinesterase	IC50	=	3130.0	nM	5.5	Inhibition of BuChE in equine serum using S-butyrylthiocholine iodide as substra...	24726809
Cholinesterase	IC50	=	5830.0	nM	5.23	Inhibition of BuChE in human serum using S-butyrylthiocholine iodide as substrat...	24726809

PubMed	DOI	Target Context	# Activities
24726809	10.1016/j.bmcl.2014.03.058	SH-SY5Y	6
24726809	10.1016/j.bmcl.2014.03.058	Acetylcholinesterase	5
24726809	10.1016/j.bmcl.2014.03.058	Cholinesterase	2
24726809	10.1016/j.bmcl.2014.03.058	Unchecked	2
24726809	10.1016/j.bmcl.2014.03.058	Amyloid-beta precursor protein	1

Data from ChEMBL 36 via Core Engine