Compound Detail

CHEMBL3262670

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COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCC(O)(Cc4ccccc4)CC3)cc1)NCC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3262670
Phase	Preclinical
Structure Type	MOL
InChI Key	MQRDMBHMFXHDQV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

572.8

MW (Da)

6.14

ALogP

HBA

HBD

63.2

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cholinesterase CHEMBL5763	IC50	4.89	4.89	12830.0	1
Cholinesterase CHEMBL1914	IC50	4.8	4.8	15900.0	1
Acetylcholinesterase CHEMBL220	IC50	4.4	4.4	39630.0	1
Acetylcholinesterase CHEMBL4078	IC50	4.38	4.38	41750.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cholinesterase	IC50	=	12830.0	nM	4.89	Inhibition of BuChE in equine serum using S-butyrylthiocholine iodide as substra...	24726809
Cholinesterase	IC50	=	15900.0	nM	4.8	Inhibition of BuChE in human serum using S-butyrylthiocholine iodide as substrat...	24726809
Acetylcholinesterase	IC50	=	39630.0	nM	4.4	Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as subst...	24726809
Acetylcholinesterase	IC50	=	41750.0	nM	4.38	Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei...	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