Compound Detail

CHEMBL4637888

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O=C(/C=C/c1ccsc1)c1cc(O)c(O)c([N+](=O)[O-])c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4637888
Phase	Preclinical
Structure Type	MOL
InChI Key	DOMCCPKCLDJSGS-OWOJBTEDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

291.3

MW (Da)

2.96

ALogP

HBA

HBD

100.7

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Catechol O-methyltransferase CHEMBL2372	IC50	6.64	6.64	230.0	1
Amine oxidase [flavin-containing] A CHEMBL1951	IC50	4.38	4.38	41400.0	1
Amine oxidase [flavin-containing] B CHEMBL2039	IC50	4.38	4.38	42100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Catechol O-methyltransferase	IC50	=	230.0	nM	6.64	Inhibition of rat liver COMT using esculetin as substrate by fluorescence based ...	32299731
Amine oxidase [flavin-containing] A	IC50	=	41400.0	nM	4.38	Inhibition of recombinant human MAOA using kynuramine as substrate by fluorescen...	32299731
Amine oxidase [flavin-containing] B	IC50	=	42100.0	nM	4.38	Inhibition of recombinant human MAOB 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