Compound Detail

CHEMBL4776690

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C[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]45O)[C@@]3(C=O)C[C@H]2O)[C@H](O)[C@H](O)[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4776690
Phase	Preclinical
Structure Type	MOL
InChI Key	DIUAVTQCLBTMJM-NRJNKQAOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

550.6

MW (Da)

0.61

ALogP

HBA

HBD

163.0

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 5.85

EC50 1 meas. best 5.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BT-549 CHEMBL614072	IC50	5.85	5.85	1400.0	1
Unchecked CHEMBL612545	EC50	5.6	5.6	2500.0	1
Hs-578T CHEMBL614645	IC50	5.41	5.41	3900.0	1
MDA-MB-231 CHEMBL400	IC50	5.0	5.0	10000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BT-549	IC50	=	1400.0	nM	5.85	Cytotoxicity against human BT-549 cells assessed as reduction in cell viability ...	32649211
Unchecked	EC50	=	2500.0	nM	5.6	Inhibition of porcine cerebral cortex Na+/K+-ATPase after 15 mins by ADP-Glo rea...	32649211
Hs-578T	IC50	=	3900.0	nM	5.41	Cytotoxicity against human Hs-578T cells assessed as reduction in cell viability...	32649211
MDA-MB-231	IC50	=	10000.0	nM	5.0	Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil...	32649211

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