Compound Detail

CHEMBL3359821

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C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3359821
Phase	Preclinical
Structure Type	MOL
InChI Key	FBSKJMQYURKNSU-QVJXTFFQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

624.6

MW (Da)

-1.02

ALogP

HBA

HBD

245.3

PSA (Å²)

0.09

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 5.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SK-MEL-2 CHEMBL614917	IC50	5.35	5.35	4500.0	1
A549 CHEMBL392	IC50	5.17	5.17	6780.0	1
HCT-15 CHEMBL612263	IC50	5.15	5.15	7030.0	1
SK-OV-3 CHEMBL614925	IC50	5.02	5.02	9520.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SK-MEL-2	IC50	=	4500.0	nM	5.35	Cytotoxicity against human SK-MEL-2 cells assessed as inhibition of cell growth ...	25981688
A549	IC50	=	6780.0	nM	5.17	Cytotoxicity against human A549 cells assessed as inhibition of cell growth incu...	25981688
HCT-15	IC50	=	7030.0	nM	5.15	Cytotoxicity against human HCT15 cells assessed as inhibition of cell growth inc...	25981688
SK-OV-3	IC50	=	9520.0	nM	5.02	Cytotoxicity against human SKOV3 cells assessed as inhibition of cell growth inc...	25981688

PubMed	DOI	Target Context	# Activities
25981688	10.1016/j.bmcl.2015.04.094	Saccharomyces cerevisiae	2
25981688	10.1016/j.bmcl.2015.04.094	Staphylococcus aureus	2
25981688	10.1016/j.bmcl.2015.04.094	Bacillus subtilis	2
25981688	10.1016/j.bmcl.2015.04.094	Candida albicans	2
25427242	10.1021/np5003274	Staphylococcus aureus	1
25981688	10.1016/j.bmcl.2015.04.094	A549	1
25981688	10.1016/j.bmcl.2015.04.094	SK-OV-3	1
25981688	10.1016/j.bmcl.2015.04.094	SK-MEL-2	1
25981688	10.1016/j.bmcl.2015.04.094	HCT-15	1

Data from ChEMBL 36 via Core Engine