Compound Detail

CHEMBL356385

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C#CCN(C)C(C)Cc1cccc(OC(=O)N(C)CCCCCC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL356385
Phase	Preclinical
Structure Type	MOL
InChI Key	YNBUJXJHKVCTQX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

344.5

MW (Da)

4.19

ALogP

HBA

HBD

32.8

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H32N2O2
MW	344.50
Aromatic Rings	1
Heavy Atoms	25
NP-Likeness	-0.78

Activity Summary

IC50 13 meas. best 6.14

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Butyrylcholinesterase CHEMBL5077	IC50	6.14	6.14	720.0	1
Cholinesterase CHEMBL5763	IC50	6.14	6.14	720.0	1
Amine oxidase [flavin-containing] B CHEMBL2039	IC50	5.82	5.82	1500.0	1
Amine oxidase [flavin-containing] B CHEMBL2993	IC50	5.82	5.82	1500.0	2
Acetylcholinesterase CHEMBL220	IC50	5.7	5.54	2000.0	5
Amine oxidase [flavin-containing] A CHEMBL1951	IC50	4.7	4.7	20000.0	1
Amine oxidase [flavin-containing] A CHEMBL3358	IC50	4.7	4.7	20000.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Butyrylcholinesterase	IC50	=	720.0	nM	6.14	In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; ...	12431053
Cholinesterase	IC50	=	720.0	nM	6.14	Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr...	30744931
Amine oxidase [flavin-containing] B	IC50	=	1500.0	nM	5.82	In vitro inhibitory concentration against Monoamine oxidase B of rat brain homog...	12431053
Amine oxidase [flavin-containing] B	IC50	=	1500.0	nM	5.82	Inhibition of MAOB	18181565
Amine oxidase [flavin-containing] B	IC50	=	1500.0	nM	5.82	Inhibition of rat brain MAO-B using 14C-phenylethylamine as substrate preincubat...	30744931
Acetylcholinesterase	IC50	=	2000.0	nM	5.7	Inhibition of human erythrocyte acetylcholinesterase using acetylthiocholine as ...	30744931
Acetylcholinesterase	IC50	=	3060.0	nM	5.51	In vitro inhibitory concentration against purified Acetylcholinesterase of human...	12431053
Acetylcholinesterase	IC50	=	3060.0	nM	5.51	Inhibition of human AchE	18181565
Acetylcholinesterase	IC50	=	3060.0	nM	5.51	Inhibition of human erythrocyte acetylcholinesterase using acetylthiocholine as ...	30744931
Acetylcholinesterase	IC50	=	3400.0	nM	5.47	Inhibition of human erythrocyte acetylcholinesterase using acetylthiocholine as ...	30744931
Amine oxidase [flavin-containing] A	IC50	=	20000.0	nM	4.7	In vitro inhibitory concentration against Monoamine oxidase A of rat brain homog...	12431053
Amine oxidase [flavin-containing] A	IC50	=	20000.0	nM	4.7	Inhibition of MAOA	18181565
Amine oxidase [flavin-containing] A	IC50	=	20000.0	nM	4.7	Inhibition of rat brain MAO-A using 14C-5-hydroxytryptamine creatinine disulfate...	30744931

Literature References

PubMed	DOI	Target Context	# Activities
12431053	10.1021/jm020120c	ADMET	7
30744931	10.1016/j.bmc.2019.01.025	Acetylcholinesterase	3
12431053	10.1021/jm020120c	Acetylcholinesterase	1
12431053	10.1021/jm020120c	Butyrylcholinesterase	1
12431053	10.1021/jm020120c	Amine oxidase [flavin-containing] A	1
12431053	10.1021/jm020120c	Amine oxidase [flavin-containing] B	1
12431053	10.1021/jm020120c	Cholinesterases; ACHE & BCHE	1
18181565	10.1021/jm7009364	Acetylcholinesterase	1
18181565	10.1021/jm7009364	Amine oxidase [flavin-containing] A	1
18181565	10.1021/jm7009364	Amine oxidase [flavin-containing] B	1
30744931	10.1016/j.bmc.2019.01.025	Cholinesterase	1
30744931	10.1016/j.bmc.2019.01.025	Amine oxidase [flavin-containing] A	1
30744931	10.1016/j.bmc.2019.01.025	Amine oxidase [flavin-containing] B	1

Data from ChEMBL 36 via Core Engine