Compound Detail

CHEMBL4228676

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COc1ccccc1CN(C)CCCCCCn1sc2cc(OC)c(OC)cc2c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4228676
Phase	Preclinical
Structure Type	MOL
InChI Key	WFSYCTDTTKZFIR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

444.6

MW (Da)

4.78

ALogP

HBA

HBD

52.9

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL4078	IC50	6.21	6.21	610.0	1
Amine oxidase [flavin-containing] B CHEMBL2039	IC50	4.86	4.86	13700.0	1
Amine oxidase [flavin-containing] A CHEMBL1951	IC50	4.7	4.7	19900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	610.0	nM	6.21	Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as su...	29500132
Amine oxidase [flavin-containing] B	IC50	=	13700.0	nM	4.86	Inhibition of recombinant human MAO-B using kynuramine as substrate after 30 min...	29500132
Amine oxidase [flavin-containing] A	IC50	=	19900.0	nM	4.7	Inhibition of recombinant human MAO-A using kynuramine as substrate after 30 min...	29500132

PubMed	DOI	Target Context	# Activities
29500132	10.1016/j.bmc.2018.02.037	Unchecked	2
29500132	10.1016/j.bmc.2018.02.037	Acetylcholinesterase	1
29500132	10.1016/j.bmc.2018.02.037	No relevant target	1
29500132	10.1016/j.bmc.2018.02.037	Amyloid-beta precursor protein	1
29500132	10.1016/j.bmc.2018.02.037	Amine oxidase [flavin-containing] A	1
29500132	10.1016/j.bmc.2018.02.037	Amine oxidase [flavin-containing] B	1

Data from ChEMBL 36 via Core Engine