Compound Detail

CHEMBL1775024

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CCCCCCCCCCCCCC(=O)OC[C@@H](C)[C@@]1(O)[C@@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3OC(=O)c3ccc(OC)cc3)[C@H]2OC(C)=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1775024
Phase	Preclinical
Structure Type	MOL
InChI Key	LIGASWZDNZGRMJ-SLHPSYPZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1015.3

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C56H86O16
MW	1015.29

Activity Summary

IC50 9 meas. best 7.8

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-CEM CHEMBL382	IC50	7.8	7.8	16.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.55	7.55	28.0	1
G-361 CHEMBL614036	IC50	7.52	7.52	30.0	1
MCF7 CHEMBL387	IC50	7.32	7.32	48.0	1
HeLa CHEMBL399	IC50	7.17	7.17	67.0	1
BJ CHEMBL614358	IC50	7.08	7.08	83.0	1
A549 CHEMBL392	IC50	6.14	6.14	720.0	1
HOS CHEMBL614736	IC50	5.57	5.57	2700.0	1
HCT-116 CHEMBL394	IC50	5.55	5.55	2800.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CCRF-CEM	IC50	=	16.0	nM	7.8	Cytotoxicity against human CEM cells assessed as viable cells after 72 hrs by ca...	21438635
NON-PROTEIN TARGET	IC50	=	28.0	nM	7.55	Cytotoxicity against human T98 cells assessed as viable cells after 72 hrs by ca...	21438635
G-361	IC50	=	30.0	nM	7.52	Cytotoxicity against human G361 cells assessed as viable cells after 72 hrs by c...	21438635
MCF7	IC50	=	48.0	nM	7.32	Cytotoxicity against human MCF7 cells assessed as viable cells after 72 hrs by c...	21438635
HeLa	IC50	=	67.0	nM	7.17	Cytotoxicity against human HeLa cells assessed as viable cells after 72 hrs by c...	21438635
BJ	IC50	=	83.0	nM	7.08	Cytotoxicity against human BJ cells assessed as viable cells after 72 hrs by cal...	21438635
A549	IC50	=	720.0	nM	6.14	Cytotoxicity against human A549 cells assessed as viable cells after 72 hrs by c...	21438635
HOS	IC50	=	2700.0	nM	5.57	Cytotoxicity against human HOS cells assessed as viable cells after 72 hrs by ca...	21438635
HCT-116	IC50	=	2800.0	nM	5.55	Cytotoxicity against human HCT116 assessed as viable cells after 72 hrs by calce...	21438635

Literature References

PubMed	DOI	Target Context	# Activities
21438635	10.1021/jm101648h	CCRF-CEM	1
21438635	10.1021/jm101648h	MCF7	1
21438635	10.1021/jm101648h	G-361	1
21438635	10.1021/jm101648h	HeLa	1
21438635	10.1021/jm101648h	HOS	1
21438635	10.1021/jm101648h	A549	1
21438635	10.1021/jm101648h	NON-PROTEIN TARGET	1
21438635	10.1021/jm101648h	HCT-116	1
21438635	10.1021/jm101648h	BJ	1

Data from ChEMBL 36 via Core Engine