Compound Detail

CHEMBL2297218

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COc1cc2c(c(OC)c1C(Br)Br)C(=O)c1ccccc1C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2297218
Phase	Preclinical
Structure Type	MOL
InChI Key	DZZHCWHSPZSGIU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

440.1

MW (Da)

4.27

ALogP

HBA

HBD

52.6

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.16	4.9	7000.0	2
MES-SA CHEMBL614343	IC50	5.0	5.0	10000.0	1
MCF7 CHEMBL387	IC50	4.57	4.57	27000.0	1
DU-145 CHEMBL613508	IC50	4.55	4.55	28000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	7000.0	nM	5.16	Cytotoxicity against Homo sapiens (human) MES-SA/Dx5 cells assessed as inhibitio...	-
MES-SA	IC50	=	10000.0	nM	5.0	Cytotoxicity against Homo sapiens (human) MES-SA cells assessed as inhibition of...	-
NON-PROTEIN TARGET	IC50	=	23000.0	nM	4.64	Cytotoxicity against Homo sapiens (human) H460 cells assessed as inhibition of c...	-
MCF7	IC50	=	27000.0	nM	4.57	Cytotoxicity against Homo sapiens (human) MCF7 cells assessed as inhibition of c...	-
DU-145	IC50	=	28000.0	nM	4.55	Cytotoxicity against Homo sapiens (human) DU145 cells assessed as inhibition of ...	-

PubMed	DOI	Target Context	# Activities
-	10.1007/s00044-012-0197-5	NON-PROTEIN TARGET	3
-	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