Compound Detail

CHEMBL3262663

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CCCCN(CCCC)CCCCCCOc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3262663
Phase	Preclinical
Structure Type	MOL
InChI Key	FQFUKTCPJFQACE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

510.8

MW (Da)

6.97

ALogP

HBA

HBD

43.0

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL4078	IC50	5.46	5.46	3430.0	1
Cholinesterase CHEMBL5763	IC50	5.46	5.46	3460.0	1
Acetylcholinesterase CHEMBL220	IC50	5.42	5.42	3850.0	1
Cholinesterase CHEMBL1914	IC50	5.22	5.22	6020.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	3430.0	nM	5.46	Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei...	24726809
Cholinesterase	IC50	=	3460.0	nM	5.46	Inhibition of BuChE in equine serum using S-butyrylthiocholine iodide as substra...	24726809
Acetylcholinesterase	IC50	=	3850.0	nM	5.42	Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as subst...	24726809
Cholinesterase	IC50	=	6020.0	nM	5.22	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	Acetylcholinesterase	2
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