Compound Detail

CHEMBL4756552

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Cc1ccc2occ(C(=O)NCCC3CCN(Cc4ccccc4)CC3)c(=O)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4756552
Phase	Preclinical
Structure Type	MOL
InChI Key	SNSYUYWYEUNZER-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

404.5

MW (Da)

4.13

ALogP

HBA

HBD

62.5

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL4078	IC50	6.96	6.96	110.0	1
Cholinesterase CHEMBL5763	IC50	6.04	6.04	910.0	1
Amine oxidase [flavin-containing] B CHEMBL2039	IC50	4.28	4.28	52450.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	110.0	nM	6.96	Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei...	33479629
Cholinesterase	IC50	=	910.0	nM	6.04	Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr...	33479629
Amine oxidase [flavin-containing] B	IC50	=	52450.0	nM	4.28	Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated...	33479629

PubMed	DOI	Target Context	# Activities
33479629	10.1039/c9md00441f	Unchecked	2
33479629	10.1039/c9md00441f	Acetylcholinesterase	1
33479629	10.1039/c9md00441f	Cholinesterase	1
33479629	10.1039/c9md00441f	Amine oxidase [flavin-containing] A	1
33479629	10.1039/c9md00441f	Amine oxidase [flavin-containing] B	1

Data from ChEMBL 36 via Core Engine