Compound Detail

CHEMBL2333934

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C#CCN(C)[C@H](C)Cc1ccc(OCCCCNc2c3c(nc4ccccc24)CCCC3)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2333934
Phase	Preclinical
Structure Type	MOL
InChI Key	QGMXFCSIUUOMFC-HSZRJFAPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

455.6

MW (Da)

5.88

ALogP

HBA

HBD

37.4

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cholinesterase CHEMBL5763	IC50	7.4	7.4	39.6	1
Acetylcholinesterase CHEMBL4078	IC50	7.28	7.28	53.0	1
Amine oxidase [flavin-containing] A CHEMBL1951	IC50	5.16	5.16	7000.0	1
Amine oxidase [flavin-containing] B CHEMBL2039	IC50	5.07	5.07	8550.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cholinesterase	IC50	=	39.6	nM	7.4	Inhibition of horse serum BChE using butyrylthiocholine chloride as substrate af...	23454517
Acetylcholinesterase	IC50	=	53.0	nM	7.28	Inhibition of electric eel AChE using acetylthiocholine chloride as substrate af...	23454517
Amine oxidase [flavin-containing] A	IC50	=	7000.0	nM	5.16	Inhibition of recombinant human MAO-A using p-tyramine substrate preincubated fo...	23454517
Amine oxidase [flavin-containing] B	IC50	=	8550.0	nM	5.07	Inhibition of recombinant human MAO-B using p-benzylamine substrate preincubated...	23454517

PubMed	DOI	Target Context	# Activities
23454517	10.1016/j.ejmech.2013.01.039	Unchecked	2
23454517	10.1016/j.ejmech.2013.01.039	Amine oxidase [flavin-containing] B	1
23454517	10.1016/j.ejmech.2013.01.039	Amine oxidase [flavin-containing] A	1
23454517	10.1016/j.ejmech.2013.01.039	Cholinesterase	1
23454517	10.1016/j.ejmech.2013.01.039	Acetylcholinesterase	1

Data from ChEMBL 36 via Core Engine