Compound Detail

CHEMBL4847981

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COc1ccccc1CNC[C@H](O)[C@H](Cc1ccccc1)NC(=O)CC(c1ccccc1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4847981
Phase	Preclinical
Structure Type	MOL
InChI Key	WOKVMEHUXJOESF-CONSDPRKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

508.7

MW (Da)

5.10

ALogP

HBA

HBD

70.6

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cholinesterase CHEMBL5763	IC50	6.48	6.48	330.0	1
Cholinesterase CHEMBL1914	IC50	6.46	6.46	350.0	1
Beta-secretase 1 CHEMBL4822	IC50	4.63	4.63	23400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cholinesterase	IC50	=	330.0	nM	6.48	Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincuba...	33838585
Cholinesterase	IC50	=	350.0	nM	6.46	Inhibition of human BuchE using butyrylthiocholine as substrate preincubated for...	33838585
Beta-secretase 1	IC50	=	23400.0	nM	4.63	Inhibition of recombinant human BACE1 expressed in baculovirus expression system...	33838585

PubMed	DOI	Target Context	# Activities
33838585	10.1016/j.ejmech.2021.113397	Cholinesterase	2
33838585	10.1016/j.ejmech.2021.113397	Amyloid-beta precursor protein	1
33838585	10.1016/j.ejmech.2021.113397	Acetylcholinesterase	1
33838585	10.1016/j.ejmech.2021.113397	Beta-secretase 1	1

Data from ChEMBL 36 via Core Engine