Compound Detail

CHEMBL5286662

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C[C@H]1[C@H](CCS(=O)(=O)CCCS(=O)(=O)CC[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5286662
Phase	Preclinical
Structure Type	MOL
InChI Key	QQHLOCZFTOAZKF-UAZWNEMUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

761.0

MW (Da)

5.49

ALogP

HBA

HBD

142.1

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C37H60O12S2
MW	761.01
Aromatic Rings	0
Heavy Atoms	51
NP-Likeness	1.27

Activity Summary

IC50 3 meas. best 6.42

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	6.42	6.42	380.0	1
MCF7 CHEMBL387	IC50	6.42	6.42	380.0	1
EL4 CHEMBL614293	IC50	6.42	6.42	380.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	380.0	nM	6.42	Anticancer activity against human MCF7 cells	31945642
EL4	IC50	=	380.0	nM	6.42	Antiproliferative activity against mouse EL4 cells	31945642
HT-29	IC50	=	380.0	nM	6.42	Antiproliferative activity against human HT-29 cells	31945642

Literature References

PubMed	DOI	Target Context	# Activities
31945642	10.1016/j.ejmech.2020.112044	MCF7	1
31945642	10.1016/j.ejmech.2020.112044	EL4	1
31945642	10.1016/j.ejmech.2020.112044	HT-29	1

Data from ChEMBL 36 via Core Engine