Compound Detail

CHEMBL3288099

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COc1cc(CC(COCc2ccccc2)COCc2ccccc2)nc(OC)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3288099
Phase	Preclinical
Structure Type	MOL
InChI Key	ZTTYYXZMFFCESY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

408.5

MW (Da)

4.09

ALogP

HBA

HBD

62.7

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	6.52	6.52	300.0	1
HepG2 CHEMBL395	IC50	6.52	6.52	300.0	1
HeLa CHEMBL399	IC50	5.46	5.46	3500.0	1
MCR CHEMBL614332	IC50	4.73	4.73	18500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	300.0	nM	6.52	Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay	24835982
HepG2	IC50	=	300.0	nM	6.52	Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay	24835982
HeLa	IC50	=	3500.0	nM	5.46	Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay	24835982
MCR	IC50	=	18500.0	nM	4.73	Antiproliferative activity against human MCR cells after 72 hrs by MTT assay	24835982

PubMed	DOI	Target Context	# Activities
24835982	10.1016/j.bmcl.2014.04.079	MCF7	1
24835982	10.1016/j.bmcl.2014.04.079	SW-620	1
24835982	10.1016/j.bmcl.2014.04.079	NON-PROTEIN TARGET	1
24835982	10.1016/j.bmcl.2014.04.079	HepG2	1
24835982	10.1016/j.bmcl.2014.04.079	HeLa	1
24835982	10.1016/j.bmcl.2014.04.079	WI-38	1
24835982	10.1016/j.bmcl.2014.04.079	MCR	1

Data from ChEMBL 36 via Core Engine