Compound Detail

CHEMBL3415819

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C#CCN(C)CC(=C)c1ccc(Cl)c(C)c1.O=C(O)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3415819
Phase	Preclinical
Structure Type	MOL
InChI Key	SVNMOKUVSACKEL-UHFFFAOYSA-N
Parent Compound	CHEMBL3559126
Active Moiety	CHEMBL3559126

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

233.7

MW (Da)

3.23

ALogP

HBA

HBD

3.2

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.39

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Amine oxidase [flavin-containing] A CHEMBL1951	IC50	8.39	8.39	4.1	1
Amine oxidase [flavin-containing] A CHEMBL3358	IC50	7.1	7.1	80.0	1
Amine oxidase [flavin-containing] B CHEMBL2039	IC50	7.0	7.0	100.0	1
Amine oxidase [flavin-containing] B CHEMBL2993	IC50	6.0	6.0	1000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Amine oxidase [flavin-containing] A	IC50	=	4.1	nM	8.39	Inhibition of human recombinant MAO-A expressed in Sf9 cells using 5-hydroxytryp...	25627172
Amine oxidase [flavin-containing] A	IC50	=	80.0	nM	7.1	Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytrypt...	25627172
Amine oxidase [flavin-containing] B	IC50	=	100.0	nM	7.0	Inhibition of human recombinant MAO-B expressed in Sf9 cells using 5-phenylaceta...	25627172
Amine oxidase [flavin-containing] B	IC50	=	1000.0	nM	6.0	Inhibition of rat brain MAO-B in nuclei-free homogenates using [14C]phenylacetal...	25627172

PubMed	DOI	Target Context	# Activities
25627172	10.1021/jm501722s	Amine oxidase [flavin-containing] A	2
25627172	10.1021/jm501722s	Amine oxidase [flavin-containing] B	2
25627172	10.1021/jm501722s	Unchecked	2
25627172	10.1021/jm501722s	NON-PROTEIN TARGET	1
25627172	10.1021/jm501722s	PC-12	1

Data from ChEMBL 36 via Core Engine