Compound Detail

CHEMBL4797949

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(CO)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4797949
Phase	Preclinical
Structure Type	MOL
InChI Key	OFSZOCPGPLMCBG-XAOCMOARSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

698.8

MW (Da)

-0.75

ALogP

HBA

HBD

225.1

PSA (Å²)

0.12

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C35H54O14
MW	698.80
Aromatic Rings	0
Heavy Atoms	49
NP-Likeness	2.84

Activity Summary

IC50 3 meas. best 7.16

EC50 1 meas. best 6.22

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BT-549 CHEMBL614072	IC50	7.16	7.16	70.0	1
Hs-578T CHEMBL614645	IC50	6.52	6.52	300.0	1
Unchecked CHEMBL612545	EC50	6.22	6.22	600.0	1
MDA-MB-231 CHEMBL400	IC50	6.01	6.01	980.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BT-549	IC50	=	70.0	nM	7.16	Cytotoxicity against human BT-549 cells assessed as reduction in cell viability ...	32649211
Hs-578T	IC50	=	300.0	nM	6.52	Cytotoxicity against human Hs-578T cells assessed as reduction in cell viability...	32649211
Unchecked	EC50	=	600.0	nM	6.22	Inhibition of porcine cerebral cortex Na+/K+-ATPase after 15 mins by ADP-Glo rea...	32649211
MDA-MB-231	IC50	=	980.0	nM	6.01	Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil...	32649211

Literature References

PubMed	DOI	Target Context	# Activities
32649211	10.1021/acs.jnatprod.0c00423	Unchecked	2
32649211	10.1021/acs.jnatprod.0c00423	BT-549	1
32649211	10.1021/acs.jnatprod.0c00423	Hs-578T	1
32649211	10.1021/acs.jnatprod.0c00423	MDA-MB-231	1

Data from ChEMBL 36 via Core Engine