Compound Detail

CHEMBL4076096

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COc1cc(OC)c2c(=O)c3c(O)cccc3oc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4076096
Phase	Preclinical
Structure Type	MOL
InChI Key	NWYOQAWZOQFSBX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

272.3

MW (Da)

2.67

ALogP

HBA

HBD

68.9

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	4.68	4.68	21100.0	1
K562 CHEMBL385	IC50	4.6	4.6	25100.0	1
MDA-MB-231 CHEMBL400	IC50	4.59	4.59	25900.0	1
COLO 320 CHEMBL614257	IC50	4.59	4.59	25900.0	1
HepG2 CHEMBL395	IC50	4.08	4.08	83800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	21100.0	nM	4.68	Antiproliferative activity against human MCF7 cells after 48 hrs by CCK8 assay	28376372
K562	IC50	=	25100.0	nM	4.6	Antiproliferative activity against human K562 cells after 48 hrs by CCK8 assay	28376372
MDA-MB-231	IC50	=	25900.0	nM	4.59	Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by CCK8 a...	28376372
COLO 320	IC50	=	25900.0	nM	4.59	Antiproliferative activity against human COLO320 cells after 48 hrs by CCK8 assa...	28376372
HepG2	IC50	=	83800.0	nM	4.08	Antiproliferative activity against human HepG2 cells after 48 hrs by CCK8 assay	28376372

PubMed	DOI	Target Context	# Activities
28376372	10.1016/j.ejmech.2017.03.068	MDA-MB-231	1
28376372	10.1016/j.ejmech.2017.03.068	MCF7	1
28376372	10.1016/j.ejmech.2017.03.068	HepG2	1
28376372	10.1016/j.ejmech.2017.03.068	K562	1
28376372	10.1016/j.ejmech.2017.03.068	COLO 320	1

Data from ChEMBL 36 via Core Engine