Compound Detail

CHEMBL1823805

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CN1C(=O)/C(=C\c2ccccc2)SC1=S

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1823805
Phase	Preclinical
Structure Type	MOL
InChI Key	WGWHJLDAXAFZNG-VQHVLOKHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

235.3

MW (Da)

2.52

ALogP

HBA

HBD

20.3

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Amine oxidase [flavin-containing] A CHEMBL1951	IC50	6.28	6.28	520.0	1
Amine oxidase [flavin-containing] B CHEMBL2039	IC50	4.98	4.98	10510.0	1
CDGSH iron-sulfur domain-containing protein 1 CHEMBL1795168	IC50	4.82	4.82	15120.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Amine oxidase [flavin-containing] A	IC50	=	520.0	nM	6.28	Inhibition of human recombinant MAOA assessed as inhibition of kynuramine conver...	21742494
Amine oxidase [flavin-containing] B	IC50	=	10510.0	nM	4.98	Inhibition of human recombinant MAOB by amplex red assay	21742494
CDGSH iron-sulfur domain-containing protein 1	IC50	=	15120.0	nM	4.82	Displacement of [3H]-rosiglitazone from human recombinant C-terminal His-tagged ...	21782425

PubMed	DOI	Target Context	# Activities
21742494	10.1016/j.bmcl.2011.06.060	Amine oxidase [flavin-containing] B	1
21742494	10.1016/j.bmcl.2011.06.060	Amine oxidase [flavin-containing] A	1
21782425	10.1016/j.bmcl.2011.06.111	CDGSH iron-sulfur domain-containing protein 1	1

Data from ChEMBL 36 via Core Engine