Compound Detail

CHEMBL503852

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C=C[C@@](C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O[C@H]2[C@H](O)[C@@H](COC(C)=O)O[C@@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7NC(C)=O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)[C@@H]2O[C@@H]2OC[C@@H](O)[C@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2O)OC[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL503852
Phase	Preclinical
Structure Type	MOL
InChI Key	CRGQIUWGNKROHI-JLEVOCTESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1999.2

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C96H143NO43
MW	1999.16

Activity Summary

IC50 3 meas. best 6.44

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HEK293 CHEMBL614818	IC50	6.44	6.44	360.0	1
WEHI-164 CHEMBL614227	IC50	6.42	6.42	380.0	1
J774.A1 CHEMBL614040	IC50	6.08	6.08	840.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HEK293	IC50	=	360.0	nM	6.44	Antiproliferative activity against HEK293 cells after 72 hrs by MTT conversion a...	16989528
WEHI-164	IC50	=	380.0	nM	6.42	Antiproliferative activity against mouse WEHI164 cells after 72 hrs by MTT conve...	16989528
J774.A1	IC50	=	840.0	nM	6.08	Antiproliferative activity against mouse J774A1 cells after 72 hrs by MTT conver...	16989528

Literature References

PubMed	DOI	Target Context	# Activities
16989528	10.1021/np060257w	HEK293	1
16989528	10.1021/np060257w	J774.A1	1
16989528	10.1021/np060257w	WEHI-164	1

Data from ChEMBL 36 via Core Engine