Compound Detail

CHEMBL5176418

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CCN(CCCCCCn1nc(-c2cc(N(C)C)ccc2O)ccc1=O)Cc1ccccc1N(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5176418
Phase	Preclinical
Structure Type	MOL
InChI Key	LUSWYKZXSSNJEA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

491.7

MW (Da)

4.83

ALogP

HBA

HBD

64.8

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 7.44

Ki 1 meas. best 6.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholine receptor subunit epsilon CHEMBL2484	IC50	7.44	7.44	36.3	1
Acetylcholine receptor subunit epsilon CHEMBL2484	Ki	6.92	6.92	120.0	1
Acetylcholinesterase CHEMBL4078	IC50	6.7	6.7	199.5	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholine receptor subunit epsilon	IC50	=	36.31	nM	7.44	Inhibition of human AChE by Ellman's method	35026532
Acetylcholine receptor subunit epsilon	Ki	=	120.0	nM	6.92	Mixed type inhibition of AChE (unknown origin) assessed as inhibitory constant b...	35026532
Acetylcholinesterase	IC50	=	200.0	nM	6.7	Inhibition of electric eel AChE by Ellman's method	35026532
Acetylcholinesterase	IC50	=	199.53	nM	6.7	Inhibition of electric eel AChE by Ellman's method	35026532

PubMed	DOI	Target Context	# Activities
35026532	10.1016/j.ejmech.2021.114098	Mus musculus	11
35026532	10.1016/j.ejmech.2021.114098	Amyloid-beta precursor protein	10
35026532	10.1016/j.ejmech.2021.114098	No relevant target	6
35026532	10.1016/j.ejmech.2021.114098	BV-2	6
35026532	10.1016/j.ejmech.2021.114098	ADMET	5
35026532	10.1016/j.ejmech.2021.114098	Acetylcholinesterase	3
35026532	10.1016/j.ejmech.2021.114098	Acetylcholine receptor subunit epsilon	2
35026532	10.1016/j.ejmech.2021.114098	Unchecked	2

Data from ChEMBL 36 via Core Engine