Compound Detail

CHEMBL570408

1,4-DIMETHOXYANTHRAQUINONE

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COc1ccc(OC)c2c1C(=O)c1ccccc1C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL570408
Name	1,4-DIMETHOXYANTHRAQUINONE
Phase	Preclinical
Structure Type	MOL
InChI Key	HWHFKYJAAJPFQF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

268.3

MW (Da)

2.48

ALogP

HBA

HBD

52.6

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 4.16

Ki 1 meas. best 5.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein phosphatase 3 CHEMBL2635	Ki	5.51	5.51	3070.0	1
MCF7 CHEMBL387	IC50	4.16	4.16	70000.0	1
DU-145 CHEMBL613508	IC50	4.16	4.16	69000.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.15	4.15	71000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein phosphatase 3	Ki	=	3070.0	nM	5.51	Inhibition of recombinant vaccina H1-related phosphatase expressed in Escherichi...	19888758
DU-145	IC50	=	69000.0	nM	4.16	Cytotoxicity against Homo sapiens (human) DU145 cells assessed as inhibition of ...	-
MCF7	IC50	=	70000.0	nM	4.16	Cytotoxicity against Homo sapiens (human) MCF7 cells assessed as inhibition of c...	-
NON-PROTEIN TARGET	IC50	=	71000.0	nM	4.15	Cytotoxicity against Homo sapiens (human) H460 cells assessed as inhibition of c...	-

PubMed	DOI	Target Context	# Activities
-	10.1007/s00044-012-0197-5	NON-PROTEIN TARGET	3
19888758	10.1021/jm901016k	Dual specificity protein phosphatase 3	1
-	10.1007/s00044-012-0197-5	DU-145	1
-	10.1007/s00044-012-0197-5	MES-SA	1
-	10.1007/s00044-012-0197-5	MCF7	1

Data from ChEMBL 36 via Core Engine