Compound Detail

CHEMBL4082205

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COC(=O)N(CCCCN(CCCNC(=O)OCCC[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)C(=O)OC)CCCNC(=O)OCCC[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4082205
Phase	Preclinical
Structure Type	MOL
InChI Key	NSVHGJNXUONBAA-QHTSYNDNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1023.3

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C52H86N4O16
MW	1023.27

Activity Summary

IC50 2 meas. best 6.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	6.0	6.0	1000.0	1
HUVEC CHEMBL613979	IC50	5.12	5.12	7500.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	1000.0	nM	6.0	Cytotoxicity against human MCF7 cells assessed as reduction in cell number after...	28549888
HUVEC	IC50	=	7500.0	nM	5.12	Cytotoxicity against HUVEC assessed as reduction in cell number after 48 hrs by ...	28549888

Literature References

PubMed	DOI	Target Context	# Activities
28549888	10.1016/j.bmc.2017.05.018	MCF7	8
28549888	10.1016/j.bmc.2017.05.018	HUVEC	2
28549888	10.1016/j.bmc.2017.05.018	Chorioallantoic membrane	1

Data from ChEMBL 36 via Core Engine