Compound Detail

CHEMBL4439502

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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)ccc6s5)[C@H]3NC(=O)CSc3nc5cc(F)ccc5s3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4439502
Phase	Preclinical
Structure Type	MOL
InChI Key	BGWJOQIXAQWWAJ-KJYVAMCVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1106.2

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C50H41F2N3O14S5
MW	1106.22

Activity Summary

IC50 9 meas. best 4.99

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	4.99	4.99	10300.0	1
MCF7 CHEMBL387	IC50	4.97	4.97	10800.0	1
A549 CHEMBL392	IC50	4.9	4.9	12600.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	10300.0	nM	4.99	Anticancer activity against human HepG2 cells assessed as inhibition of cell pro...	32084316
MCF7	IC50	=	10800.0	nM	4.97	Anticancer activity against human MCF7 cells assessed as inhibition of cell prol...	32084316
A549	IC50	=	12600.0	nM	4.9	Anticancer activity against human A549 cells assessed as inhibition of cell prol...	32084316

Literature References

PubMed	DOI	Target Context	# Activities
32084316	10.1021/acs.jmedchem.9b01354	HepG2	9
32084316	10.1021/acs.jmedchem.9b01354	L02	9
32084316	10.1021/acs.jmedchem.9b01354	ADMET	7
32084316	10.1021/acs.jmedchem.9b01354	DNA topoisomerase 2-alpha	3
32084316	10.1021/acs.jmedchem.9b01354	MRC5	2
32084316	10.1021/acs.jmedchem.9b01354	HMEC	2
32084316	10.1021/acs.jmedchem.9b01354	Unchecked	2
32084316	10.1021/acs.jmedchem.9b01354	DNA topoisomerase II	2
32084316	10.1021/acs.jmedchem.9b01354	A549	1
32084316	10.1021/acs.jmedchem.9b01354	MCF7	1
32084316	10.1021/acs.jmedchem.9b01354	HeLa	1

Data from ChEMBL 36 via Core Engine