Compound Detail

CHEMBL520951

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COc1cc(Cn2c3ccccc3c(=O)c3ccccc32)cc(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL520951
Phase	Preclinical
Structure Type	MOL
InChI Key	IKGXTINFOCFGMP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

345.4

MW (Da)

4.22

ALogP

HBA

HBD

40.5

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	6.22	6.22	600.0	1
CCRF-CEM CHEMBL382	IC50	6.16	6.16	700.0	2
K562 CHEMBL385	IC50	4.94	4.94	11400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	600.0	nM	6.22	Antiproliferative activity against human HL-60 cells by MTT assay	18713666
CCRF-CEM	IC50	=	700.0	nM	6.16	Antiproliferative activity against human CCRF-CEM cells after 48 hrs by MTT assa...	18713666
CCRF-CEM	IC50	=	700.0	nM	6.16	Cytotoxicity against human CCRF-CEM cells after 48 hrs by MTT assay	20863710
K562	IC50	=	11400.0	nM	4.94	Antiproliferative activity against human K-562 cells by MTT assay	18713666

PubMed	DOI	Target Context	# Activities
18713666	10.1016/j.bmc.2008.07.086	CCRF-CEM	8
20863710	10.1016/j.bmc.2010.08.058	DNA topoisomerase 1	2
18713666	10.1016/j.bmc.2008.07.086	K562	1
18713666	10.1016/j.bmc.2008.07.086	HL-60	1
20863710	10.1016/j.bmc.2010.08.058	CCRF-CEM	1

Data from ChEMBL 36 via Core Engine