Compound Detail

CHEMBL189957

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CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL189957
Phase	Preclinical
Structure Type	MOL
InChI Key	QKVHGMOFMMASRA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

502.6

MW (Da)

6.13

ALogP

HBA

HBD

81.0

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 9.49

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cholinesterase CHEMBL1914	IC50	9.49	7.35	0.3	3
Acetylcholinesterase CHEMBL220	IC50	7.29	6.895	51.6	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cholinesterase	IC50	=	0.32	nM	9.49	Inhibition of human serum BChE using butyrylthiocholine as substrate by Ellman's...	35858523
Cholinesterase	IC50	=	16.5	nM	7.78	Inhibition of human serum BuChE	17008100
Acetylcholinesterase	IC50	=	51.6	nM	7.29	Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate...	35858523
Acetylcholinesterase	IC50	=	320.0	nM	6.5	Inhibition of recombinant human AChE	15974596
Cholinesterase	IC50	=	16500.0	nM	4.78	Inhibition of isolated human BuChE	15974596

PubMed	DOI	Target Context	# Activities
15974596	10.1021/jm049515h	Acetylcholinesterase	2
17008100	10.1016/j.bmc.2006.09.026	Unchecked	2
15974596	10.1021/jm049515h	Cholinesterase	1
15974596	10.1021/jm049515h	Cholinesterases; ACHE & BCHE	1
17008100	10.1016/j.bmc.2006.09.026	Acetylcholinesterase	1
17008100	10.1016/j.bmc.2006.09.026	Cholinesterase	1
20053484	10.1016/j.ejmech.2009.12.038	Acetylcholinesterase	1
24900454	10.1021/ml200313p	Acetylcholinesterase	1
35858523	10.1016/j.ejmech.2022.114606	Cholinesterase	1
35858523	10.1016/j.ejmech.2022.114606	Cholinesterases; ACHE & BCHE	1
35858523	10.1016/j.ejmech.2022.114606	Acetylcholinesterase	1

Data from ChEMBL 36 via Core Engine