Compound Detail

CHEMBL4543178

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CCN(CC)CCCCCCOc1ccc(/C=C/C(=O)c2ccc(OCCCCCCN(CC)CC)cc2O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4543178
Phase	Preclinical
Structure Type	MOL
InChI Key	SYWOSMAZYBMFGU-LYBHJNIJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

566.8

MW (Da)

7.85

ALogP

HBA

HBD

62.2

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Amine oxidase [flavin-containing] B CHEMBL2039	IC50	5.8	5.8	1600.0	1
Acetylcholinesterase CHEMBL4078	IC50	5.43	5.43	3700.0	1
Cholinesterase CHEMBL5763	IC50	5.38	5.38	4200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Amine oxidase [flavin-containing] B	IC50	=	1600.0	nM	5.8	Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI inse...	31581002
Acetylcholinesterase	IC50	=	3700.0	nM	5.43	Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate afte...	31581002
Cholinesterase	IC50	=	4200.0	nM	5.38	Inhibition of equine butyrylcholinesterase using butyrylthiocholine iodide as su...	31581002

PubMed	DOI	Target Context	# Activities
31581002	10.1016/j.ejmech.2019.111737	Unchecked	3
31581002	10.1016/j.ejmech.2019.111737	Acetylcholinesterase	1
31581002	10.1016/j.ejmech.2019.111737	Cholinesterase	1
31581002	10.1016/j.ejmech.2019.111737	Amine oxidase [flavin-containing] B	1
31581002	10.1016/j.ejmech.2019.111737	Amine oxidase [flavin-containing] A	1
31581002	10.1016/j.ejmech.2019.111737	No relevant target	1
31581002	10.1016/j.ejmech.2019.111737	Amyloid-beta precursor protein	1

Data from ChEMBL 36 via Core Engine