Compound Detail

CHEMBL4519466

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COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](OC(=O)CSc5nc6cc(F)ccc6o5)[C@H]3OC(=O)CSc3nc5cc(F)ccc5o3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4519466
Phase	Preclinical
Structure Type	MOL
InChI Key	KDBKVCUGVDGETM-JLENRXLHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1075.1

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C50H40F2N2O17S3
MW	1075.06

Activity Summary

IC50 8 meas. best 4.94

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	4.94	4.94	11500.0	1
HepG2 CHEMBL395	IC50	4.81	4.81	15600.0	1
L02 CHEMBL4296457	IC50	4.69	4.69	20400.0	1
Unchecked CHEMBL612545	IC50	4.69	4.69	20400.0	1
HMEC CHEMBL614734	IC50	4.63	4.63	23400.0	1
MRC5 CHEMBL614181	IC50	4.59	4.59	25400.0	1
MCF7 CHEMBL387	IC50	4.52	4.52	30500.0	1
HeLa CHEMBL399	IC50	4.3	4.3	50300.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	11500.0	nM	4.94	Anticancer activity against human A549 cells assessed as inhibition of cell prol...	32084316
HepG2	IC50	=	15600.0	nM	4.81	Anticancer activity against human HepG2 cells assessed as inhibition of cell pro...	32084316
L02	IC50	=	20400.0	nM	4.69	Cytotoxicity against human HL7702 cells assessed as inhibition of cell prolifera...	32084316
Unchecked	IC50	=	20400.0	nM	4.69	Cytotoxicity against human H8 cells assessed as inhibition of cell proliferation...	32084316
HMEC	IC50	=	23400.0	nM	4.63	Cytotoxicity against human HMEC cells assessed as inhibition of cell proliferati...	32084316
MRC5	IC50	=	25400.0	nM	4.59	Cytotoxicity against human MRC5 cells assessed as inhibition of cell proliferati...	32084316
MCF7	IC50	=	30500.0	nM	4.52	Anticancer activity against human MCF7 cells assessed as inhibition of cell prol...	32084316
HeLa	IC50	=	50300.0	nM	4.3	Anticancer activity against human HeLa cells assessed as inhibition of cell prol...	32084316

Literature References

PubMed	DOI	Target Context	# Activities
32084316	10.1021/acs.jmedchem.9b01354	HepG2	1
32084316	10.1021/acs.jmedchem.9b01354	L02	1
32084316	10.1021/acs.jmedchem.9b01354	A549	1
32084316	10.1021/acs.jmedchem.9b01354	MRC5	1
32084316	10.1021/acs.jmedchem.9b01354	MCF7	1
32084316	10.1021/acs.jmedchem.9b01354	HMEC	1
32084316	10.1021/acs.jmedchem.9b01354	HeLa	1
32084316	10.1021/acs.jmedchem.9b01354	Unchecked	1

Data from ChEMBL 36 via Core Engine