Compound Detail

CHEMBL2430036

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C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7[C@H](O)C(C)(C)CC[C@]7(C(=O)O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2430036
Phase	Preclinical
Structure Type	MOL
InChI Key	YYNGQYRUWXEJIJ-ZNTOFBKISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1045.2

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C52H84O21
MW	1045.22

Activity Summary

IC50 4 meas. best 4.45

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	4.45	4.45	35720.0	1
HL-60 CHEMBL383	IC50	4.41	4.41	38640.0	1
A549 CHEMBL392	IC50	4.28	4.28	53140.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.24	4.24	57280.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	35720.0	nM	4.45	Cytotoxicity against human HepG2 cells assessed as cell viability after 72 hrs b...	23992864
HL-60	IC50	=	38640.0	nM	4.41	Cytotoxicity against human HL60 cells assessed as cell viability after 72 hrs by...	23992864
A549	IC50	=	53140.0	nM	4.28	Cytotoxicity against human A549 cells assessed as cell viability after 72 hrs by...	23992864
NON-PROTEIN TARGET	IC50	=	57280.0	nM	4.24	Cytotoxicity against human U87MG cells assessed as cell viability after 72 hrs b...	23992864

Literature References

PubMed	DOI	Target Context	# Activities
23992864	10.1016/j.bmcl.2013.08.006	NON-PROTEIN TARGET	1
23992864	10.1016/j.bmcl.2013.08.006	HeLa	1
23992864	10.1016/j.bmcl.2013.08.006	A549	1
23992864	10.1016/j.bmcl.2013.08.006	HL-60	1
23992864	10.1016/j.bmcl.2013.08.006	HepG2	1

Data from ChEMBL 36 via Core Engine