Compound Detail

CHEMBL4855231

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CCCC(=O)OC[C@H]1O[C@@H](OC(COCc2cn([C@@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(OC)c(OC)c4)[C@H]4C(=O)OC[C@@H]43)OCO5)nn2)COCc2cn([C@@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(OC)c(OC)c4)[C@H]4C(=O)OC[C@@H]43)OCO5)nn2)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4855231
Phase	Preclinical
Structure Type	MOL
InChI Key	SCFSGQHUGCMMIO-XWYGAHEYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1489.5

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C75H88N6O26
MW	1489.54

Activity Summary

IC50 5 meas. best 6.37

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	6.37	6.37	430.0	1
MCF7 CHEMBL387	IC50	6.37	6.37	430.0	1
A549 CHEMBL392	IC50	6.37	6.37	430.0	1
SW480 CHEMBL612544	IC50	6.37	6.37	430.0	1
SMMC-7721 CHEMBL613831	IC50	6.37	6.37	430.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	430.0	nM	6.37	Antiproliferative activity against human A549 cells incubated for 48 hrs by MTT ...	32992133
MCF7	IC50	=	430.0	nM	6.37	Antiproliferative activity against human MCF7 cells incubated for 48 hrs by MTT ...	32992133
SW480	IC50	=	430.0	nM	6.37	Antiproliferative activity against human SW480 cells incubated for 48 hrs by MTT...	32992133
SMMC-7721	IC50	=	430.0	nM	6.37	Antiproliferative activity against human SMMC-7721 cells incubated for 48 hrs by...	32992133
HL-60	IC50	=	430.0	nM	6.37	Antiproliferative activity against human HL-60 cells incubated for 48 hrs by MTT...	32992133

Literature References

PubMed	DOI	Target Context	# Activities
32992133	10.1016/j.ejmech.2020.112830	ADMET	5
32992133	10.1016/j.ejmech.2020.112830	A549	1
32992133	10.1016/j.ejmech.2020.112830	MCF7	1
32992133	10.1016/j.ejmech.2020.112830	SW480	1
32992133	10.1016/j.ejmech.2020.112830	SMMC-7721	1
32992133	10.1016/j.ejmech.2020.112830	HL-60	1
32992133	10.1016/j.ejmech.2020.112830	BEAS-2B	1

Data from ChEMBL 36 via Core Engine