Compound Detail

CHEMBL4646238

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CC(=O)N1N=C(c2cc(O)c(O)c([N+](=O)[O-])c2)CC1c1cccs1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4646238
Phase	Preclinical
Structure Type	MOL
InChI Key	OAYCFCHPFJISBS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

347.4

MW (Da)

2.77

ALogP

HBA

HBD

116.3

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Catechol O-methyltransferase CHEMBL2372	IC50	6.68	6.68	210.0	1
Amine oxidase [flavin-containing] B CHEMBL2039	IC50	4.16	4.16	69200.0	1
Amine oxidase [flavin-containing] A CHEMBL1951	IC50	4.06	4.06	86300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Catechol O-methyltransferase	IC50	=	210.0	nM	6.68	Inhibition of rat liver COMT using esculetin as substrate by fluorescence based ...	32299731
Amine oxidase [flavin-containing] B	IC50	=	69200.0	nM	4.16	Inhibition of recombinant human MAOB using kynuramine as substrate by fluorescen...	32299731
Amine oxidase [flavin-containing] A	IC50	=	86300.0	nM	4.06	Inhibition of recombinant human MAOA using kynuramine as substrate by fluorescen...	32299731

PubMed	DOI	Target Context	# Activities
32299731	10.1016/j.bmcl.2020.127188	Amine oxidase [flavin-containing] A	1
32299731	10.1016/j.bmcl.2020.127188	Amine oxidase [flavin-containing] B	1
32299731	10.1016/j.bmcl.2020.127188	Catechol O-methyltransferase	1

Data from ChEMBL 36 via Core Engine