Compound Detail

CHEMBL4871003

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COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@H]3CC[C@@H](O)[C@@H](C)O3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4871003
Phase	Preclinical
Structure Type	MOL
InChI Key	VQBHISNPGWVJOB-VSHJHSCMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

514.5

MW (Da)

3.02

ALogP

HBA

HBD

122.1

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	7.38	7.38	41.6	1
A549 CHEMBL392	IC50	7.38	7.38	41.6	1
HepG2 CHEMBL395	IC50	7.38	7.38	41.6	1
HeLa CHEMBL399	IC50	7.38	7.38	41.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	41.6	nM	7.38	Antiproliferative activity against human HeLa cells incubated for 48 hrs by MTT ...	32992133
A549	IC50	=	41.6	nM	7.38	Antiproliferative activity against human A549 cells incubated for 48 hrs by MTT ...	32992133
MCF7	IC50	=	41.6	nM	7.38	Antiproliferative activity against human MCF7 cells incubated for 48 hrs by MTT ...	32992133
HepG2	IC50	=	41.6	nM	7.38	Antiproliferative activity against human HepG2 cells incubated for 48 hrs by MTT...	32992133

PubMed	DOI	Target Context	# Activities
32992133	10.1016/j.ejmech.2020.112830	HeLa	1
32992133	10.1016/j.ejmech.2020.112830	A549	1
32992133	10.1016/j.ejmech.2020.112830	MCF7	1
32992133	10.1016/j.ejmech.2020.112830	HepG2	1

Data from ChEMBL 36 via Core Engine