Compound Detail

CHEMBL3099598

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CC(C)[C@@H]1NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)(C)O)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3099598
Phase	Preclinical
Structure Type	MOL
InChI Key	CMVZJPCBEPVAOX-UFHRICFXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1127.3

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C54H90N6O19
MW	1127.34

Activity Summary

IC50 4 meas. best 8.54

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
C6 CHEMBL614657	IC50	8.54	8.54	2.9	1
HepG2 CHEMBL395	IC50	8.31	8.31	4.9	1
A2780 CHEMBL614004	IC50	5.6	5.6	2510.0	1
MCF7 CHEMBL387	IC50	5.41	5.41	3910.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
C6	IC50	=	2.9	nM	8.54	Cytotoxicity against rat C6 cells after 72 hrs by MTT assay	24900628
HepG2	IC50	=	4.9	nM	8.31	Cytotoxicity against human HepG2 cells after 72 hrs by MTT assay	24900628
A2780	IC50	=	2510.0	nM	5.6	Cytotoxicity against human A2780 cells after 72 hrs by MTT assay	24900628
MCF7	IC50	=	3910.0	nM	5.41	Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay	24900628

Literature References

PubMed	DOI	Target Context	# Activities
24900628	10.1021/ml400300q	MCF7	7
24900628	10.1021/ml400300q	C6	4
24900628	10.1021/ml400300q	HepG2	3
24900628	10.1021/ml400300q	A2780	3
24900628	10.1021/ml400300q	ADMET	1

Data from ChEMBL 36 via Core Engine