Compound Detail

CHEMBL124440

ANTHRONE

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O=C1c2ccccc2Cc2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL124440
Name	ANTHRONE
Phase	Preclinical
Structure Type	MOL
InChI Key	RJGDLRCDCYRQOQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

194.2

MW (Da)

2.82

ALogP

HBA

HBD

17.1

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 2 meas. best 5.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Amine oxidase [flavin-containing] A CHEMBL1951	IC50	5.72	5.72	1890.0	1
Arachidonate 5-lipoxygenase CHEMBL2980	IC50	5.7	5.7	2000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Amine oxidase [flavin-containing] A	IC50	=	1890.0	nM	5.72	Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI inse...	34915314
Arachidonate 5-lipoxygenase	IC50	=	2000.0	nM	5.7	5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bo...	9371243

PubMed	DOI	Target Context	# Activities
11262091	10.1021/jm001073w	ADMET	3
9371243	10.1021/jm970292n	Molecular identity unknown	2
9371243	10.1021/jm970292n	HaCaT	2
19640715	10.1016/j.bmcl.2009.07.082	Unchecked	2
9371243	10.1021/jm970292n	No relevant target	1
9371243	10.1021/jm970292n	Arachidonate 5-lipoxygenase	1
21106380	10.1016/j.bmc.2010.10.045	Thioredoxin reductase 1, cytoplasmic	1
21106380	10.1016/j.bmc.2010.10.045	Thioredoxin reductase 2, mitochondrial	1
34915314	10.1016/j.bmc.2021.116558	Amine oxidase [flavin-containing] A	1
34915314	10.1016/j.bmc.2021.116558	Amine oxidase [flavin-containing] B	1

Data from ChEMBL 36 via Core Engine