Compound Detail

CHEMBL3740584

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CC[C@@H]1[C@@H](C)O[C@@](OC)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C=C/C=C/[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]3(OC)C[C@@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](CC)[C@@H](C)O3)OC(=O)/C(C)=C/C=C/[C@@H]2C)C[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3740584
Phase	Preclinical
Structure Type	MOL
InChI Key	NPVBBQBSNPUXPX-CIYGRLDZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1067.4

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C57H94O18
MW	1067.36

Activity Summary

IC50 2 meas. best 6.72

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	6.72	6.72	190.0	1
HeLa CHEMBL399	IC50	6.72	6.72	190.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	190.0	nM	6.72	Cytotoxicity against human MCF7 cells assessed as cell growth inhibition	35063731
HeLa	IC50	=	190.0	nM	6.72	Cytotoxicity against human HeLa cells assessed as cell growth inhibition	35063731

Literature References

PubMed	DOI	Target Context	# Activities
26510047	10.1021/acs.jnatprod.5b00752	Staphylococcus aureus	1
26510047	10.1021/acs.jnatprod.5b00752	Mycolicibacterium smegmatis	1
26510047	10.1021/acs.jnatprod.5b00752	Bacillus subtilis	1
26510047	10.1021/acs.jnatprod.5b00752	Pseudomonas aeruginosa	1
26510047	10.1021/acs.jnatprod.5b00752	Escherichia coli	1
35063731	10.1016/j.ejmech.2022.114117	MCF7	1
35063731	10.1016/j.ejmech.2022.114117	HeLa	1

Data from ChEMBL 36 via Core Engine