Compound Detail

CHEMBL253382

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COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(OC)c2OC)c(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL253382
Phase	Preclinical
Structure Type	MOL
InChI Key	MLDXLYMFHZYGSI-MDZDMXLPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

438.5

MW (Da)

3.32

ALogP

HBA

HBD

89.5

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DU-145 CHEMBL613508	IC50	4.9	4.9	12500.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.82	4.82	15000.0	1
BT-20 CHEMBL613870	IC50	4.82	4.82	15000.0	1
DLD-1 CHEMBL614285	IC50	4.82	4.82	15000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DU-145	IC50	=	12500.0	nM	4.9	Antitumor activity against AR-negative human DU145 cells by trypan blue exclusio...	18088089
BT-20	IC50	=	15000.0	nM	4.82	Antitumor activity against human BT20 cells by trypan blue exclusion assay	18088089
NON-PROTEIN TARGET	IC50	=	15000.0	nM	4.82	Antitumor activity against human H157 cells by trypan blue exclusion assay	18088089
DLD-1	IC50	=	15000.0	nM	4.82	Antitumor activity against human DLD1 cells by trypan blue exclusion assay	18088089

PubMed	DOI	Target Context	# Activities
18088089	10.1021/jm701077b	BT-20	1
18088089	10.1021/jm701077b	DU-145	1
18088089	10.1021/jm701077b	NON-PROTEIN TARGET	1
18088089	10.1021/jm701077b	DLD-1	1

Data from ChEMBL 36 via Core Engine