Compound Detail

CHEMBL4847057

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C[C@H]1[C@@H](OCCOc2cc(C[N+](C)(C)CCO[C@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc(OCCO[C@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)c2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4847057
Phase	Preclinical
Structure Type	MOL
InChI Key	BTZNJPZINBWSGZ-PXRXAGTESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1099.4

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C60H92NO17+
MW	1099.39

Activity Summary

IC50 4 meas. best 6.54

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
K562 CHEMBL385	IC50	6.54	6.54	290.0	1
HepG2 CHEMBL395	IC50	5.96	5.96	1100.0	1
HeLa CHEMBL399	IC50	5.94	5.94	1150.0	1
H322 CHEMBL614573	IC50	5.79	5.79	1620.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
K562	IC50	=	290.0	nM	6.54	Anticancer activity against human K562 cells assessed as inhibition of cell prol...	34399390
HepG2	IC50	=	1100.0	nM	5.96	Anticancer activity against human HepG2 cells assessed as inhibition of cell pro...	34399390
HeLa	IC50	=	1150.0	nM	5.94	Anticancer activity against human HeLa cells assessed as inhibition of cell prol...	34399390
H322	IC50	=	1620.0	nM	5.79	Anticancer activity against human H322 cells assessed as inhibition of cell prol...	34399390

Literature References

PubMed	DOI	Target Context	# Activities
34399390	10.1016/j.ejmech.2021.113754	HeLa	1
34399390	10.1016/j.ejmech.2021.113754	K562	1
34399390	10.1016/j.ejmech.2021.113754	HepG2	1
34399390	10.1016/j.ejmech.2021.113754	H322	1

Data from ChEMBL 36 via Core Engine