Compound Detail

CHEMBL3961103

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C#CCN(CCCC1CCN(Cc2ccccc2)CC1)Cc1ccc2cccc(O)c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3961103
Phase	Preclinical
Structure Type	MOL
InChI Key	KBSUDEJPIPDJQN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

427.6

MW (Da)

5.07

ALogP

HBA

HBD

39.6

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cholinesterase CHEMBL1914	IC50	7.64	7.64	23.0	1
Acetylcholinesterase CHEMBL220	IC50	5.82	5.82	1500.0	1
Amine oxidase [flavin-containing] A CHEMBL1951	IC50	4.43	4.43	37000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cholinesterase	IC50	=	23.0	nM	7.64	Inhibition of human recombinant BuChE expressed in HEK293 cells using S-butyrylt...	26471320
Acetylcholinesterase	IC50	=	1500.0	nM	5.82	Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthioc...	26471320
Amine oxidase [flavin-containing] A	IC50	=	37000.0	nM	4.43	Inhibition of human recombinant MAOA using p-tyramine as substrate preincubated ...	26471320

PubMed	DOI	Target Context	# Activities
26471320	10.1016/j.ejmech.2015.10.001	Unchecked	2
26471320	10.1016/j.ejmech.2015.10.001	Amine oxidase [flavin-containing] A	1
26471320	10.1016/j.ejmech.2015.10.001	Amine oxidase [flavin-containing] B	1
26471320	10.1016/j.ejmech.2015.10.001	Acetylcholinesterase	1
26471320	10.1016/j.ejmech.2015.10.001	Cholinesterase	1

Data from ChEMBL 36 via Core Engine