Compound Detail

CHEMBL251251

Rubiadin

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Cc1c(O)cc2c(c1O)C(=O)c1ccccc1C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL251251
Name	Rubiadin
Phase	Preclinical
Structure Type	MOL
InChI Key	IRZTUXPRIUZXMP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

254.2

MW (Da)

2.18

ALogP

HBA

HBD

74.6

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 4.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DU-145 CHEMBL613508	IC50	4.5	4.5	32000.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.46	4.42	35000.0	2
MES-SA CHEMBL614343	IC50	4.42	4.42	38000.0	1
MCF7 CHEMBL387	IC50	4.25	4.25	56000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DU-145	IC50	=	32000.0	nM	4.5	Cytotoxicity against Homo sapiens (human) DU145 cells assessed as inhibition of ...	-
NON-PROTEIN TARGET	IC50	=	35000.0	nM	4.46	Cytotoxicity against Homo sapiens (human) MES-SA/Dx5 cells assessed as inhibitio...	-
MES-SA	IC50	=	38000.0	nM	4.42	Cytotoxicity against Homo sapiens (human) MES-SA cells assessed as inhibition of...	-
NON-PROTEIN TARGET	IC50	=	42000.0	nM	4.38	Cytotoxicity against Homo sapiens (human) H460 cells assessed as inhibition of c...	-
MCF7	IC50	=	56000.0	nM	4.25	Cytotoxicity against Homo sapiens (human) MCF7 cells assessed as inhibition of c...	-

PubMed	DOI	Target Context	# Activities
-	10.1007/s00044-012-0197-5	NON-PROTEIN TARGET	3
18076142	10.1021/np070501z	Unchecked	2
18076142	10.1021/np070501z	ADMET	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