Compound Detail

CHEMBL3415780

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C#CCN(C)CC(=C)c1cccc(OCc2cccc(OC)c2)c1.O=C(O)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3415780
Phase	Preclinical
Structure Type	MOL
InChI Key	KDZDOHPBGPPMTK-UHFFFAOYSA-N
Parent Compound	CHEMBL3559164
Active Moiety	CHEMBL3559164

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

321.4

MW (Da)

3.85

ALogP

HBA

HBD

21.7

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.18

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Amine oxidase [flavin-containing] A CHEMBL1951	IC50	8.18	8.18	6.6	1
Amine oxidase [flavin-containing] A CHEMBL3358	IC50	8.05	8.05	9.0	1
Amine oxidase [flavin-containing] B CHEMBL2039	IC50	6.23	6.23	590.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Amine oxidase [flavin-containing] A	IC50	=	6.6	nM	8.18	Inhibition of human recombinant MAO-A expressed in Sf9 cells using 5-hydroxytryp...	25627172
Amine oxidase [flavin-containing] A	IC50	=	9.0	nM	8.05	Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytrypt...	25627172
Amine oxidase [flavin-containing] B	IC50	=	590.0	nM	6.23	Inhibition of human recombinant MAO-B expressed in Sf9 cells using 5-phenylaceta...	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

Data from ChEMBL 36 via Core Engine