Compound Detail

CHEMBL3347592

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CC(=O)OC[C@H]1O[C@@H](n2cc(C(c3ccc(Cl)cc3)c3cn([C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)c4ccc(Br)cc34)c3cc(Br)ccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3347592
Phase	Preclinical
Structure Type	MOL
InChI Key	LEUONMZMYIVWPV-QUCPFPPKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1175.2

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C51H51Br2ClN2O18
MW	1175.23

Activity Summary

IC50 2 meas. best 4.62

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	4.62	4.62	24000.0	1
HeLa CHEMBL399	IC50	4.16	4.16	70000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	24000.0	nM	4.62	Cytotoxicity against human A549 cells assessed as growth inhibition after 48 hrs...	-
HeLa	IC50	=	70000.0	nM	4.16	Cytotoxicity against human HeLa cells assessed as growth inhibition after 48 hrs...	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.1039/C2MD20098H	MCF7	1
-	10.1039/C2MD20098H	HeLa	1
-	10.1039/C2MD20098H	A549	1

Data from ChEMBL 36 via Core Engine