Compound Detail

CHEMBL3740707

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CC[C@@H]1[C@@H](C)O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C=C/C=C/[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]3(O)C[C@@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](CC)[C@@H](C)O3)OC(=O)/C=C/C=C/[C@@H]2C)C[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3740707
Phase	Preclinical
Structure Type	MOL
InChI Key	OSERMIPXNLXAPD-MJMYBOKFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1025.3

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C54H88O18
MW	1025.28

Activity Summary

IC50 7 meas. best 8.38

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.38	7.95	4.2	2
Huh-7 CHEMBL614039	IC50	8.38	8.38	4.2	1
DU-145 CHEMBL613508	IC50	7.51	7.51	31.0	1
MCF7 CHEMBL387	IC50	6.72	6.72	190.0	1
HeLa CHEMBL399	IC50	6.72	6.72	190.0	1
HEK293 CHEMBL614818	IC50	6.7	6.7	200.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Huh-7	IC50	=	4.2	nM	8.38	Cytotoxicity against human HuH7 cells assessed as reduction in cell viability in...	31079965
Unchecked	IC50	=	4.2	nM	8.38	Inhibition of MAPK/ERK signaling pathway in human NCI-H1975 cells	38295689
Unchecked	IC50	=	30.0	nM	7.52	Inhibition of BMI1 promoter in HEK293T cells incubated for 24 hrs by luciferase ...	31079965
DU-145	IC50	=	31.0	nM	7.51	Cytotoxicity against human DU145 cells assessed as reduction in cell viability i...	31079965
MCF7	IC50	=	190.0	nM	6.72	Cytotoxicity against human MCF7 cells assessed as cell growth inhibition	35063731
HeLa	IC50	=	190.0	nM	6.72	Cytotoxicity against human HeLa cells assessed as cell growth inhibition	35063731
HEK293	IC50	=	200.0	nM	6.7	Cytotoxicity against HEK293 cells assessed as reduction in cell viability incuba...	31079965

Literature References

PubMed	DOI	Target Context	# Activities
31079965	10.1016/j.bmc.2019.05.002	DU-145	5
34425202	10.1016/j.bmcl.2021.128334	Quinolone resistance protein NorA	4
31079965	10.1016/j.bmc.2019.05.002	Huh-7	2
34425202	10.1016/j.bmcl.2021.128334	Staphylococcus aureus	2
34425202	10.1016/j.bmcl.2021.128334	Unchecked	2
26510047	10.1021/acs.jnatprod.5b00752	Staphylococcus aureus	1
26510047	10.1021/acs.jnatprod.5b00752	Mycolicibacterium smegmatis	1
26510047	10.1021/acs.jnatprod.5b00752	Bacillus subtilis	1
26510047	10.1021/acs.jnatprod.5b00752	Pseudomonas aeruginosa	1
26510047	10.1021/acs.jnatprod.5b00752	Escherichia coli	1
31079965	10.1016/j.bmc.2019.05.002	HEK293	1
31079965	10.1016/j.bmc.2019.05.002	Unchecked	1
33216557	10.1021/acs.jnatprod.0c00339	Unchecked	1
35063731	10.1016/j.ejmech.2022.114117	MCF7	1
35063731	10.1016/j.ejmech.2022.114117	HeLa	1
38295689	10.1016/j.ejmech.2023.116117	Unchecked	1

Data from ChEMBL 36 via Core Engine