Compound Detail

CHEMBL4441838

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CN(C)c1ccc(/C=C/C(=O)c2ccc(OCCCCCCN3CCc4ccccc4C3)cc2O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4441838
Phase	Preclinical
Structure Type	MOL
InChI Key	LIZMCFOGSREMCG-QGOAFFKASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

498.7

MW (Da)

6.35

ALogP

HBA

HBD

53.0

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.18

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL4078	IC50	5.18	5.18	6600.0	1
Amine oxidase [flavin-containing] B CHEMBL2039	IC50	5.15	5.15	7100.0	1
Cholinesterase CHEMBL5763	IC50	4.98	4.98	10400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	6600.0	nM	5.18	Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incu...	31310916
Amine oxidase [flavin-containing] B	IC50	=	7100.0	nM	5.15	Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI inse...	31310916
Cholinesterase	IC50	=	10400.0	nM	4.98	Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate in...	31310916

PubMed	DOI	Target Context	# Activities
31310916	10.1016/j.ejmech.2019.07.021	Unchecked	3
31310916	10.1016/j.ejmech.2019.07.021	No relevant target	2
31310916	10.1016/j.ejmech.2019.07.021	Cholinesterase	1
31310916	10.1016/j.ejmech.2019.07.021	Acetylcholinesterase	1
31310916	10.1016/j.ejmech.2019.07.021	Amine oxidase [flavin-containing] A	1
31310916	10.1016/j.ejmech.2019.07.021	Amine oxidase [flavin-containing] B	1
31310916	10.1016/j.ejmech.2019.07.021	Amyloid-beta precursor protein	1

Data from ChEMBL 36 via Core Engine