Compound Detail

CHEMBL5284247

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C[C@@H]1CC[C@H]2[C@@H](C)C(CCS(=O)(=O)CCCS(=O)(=O)CCC3O[C@@H]4O[C@]5(C)CC[C@@H]6[C@@H](C)CC[C@H]([C@@H]3C)[C@]46OO5)O[C@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5284247
Phase	Preclinical
Structure Type	MOL
InChI Key	QQHLOCZFTOAZKF-YISGFUKOSA-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 5 meas. best 6.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	6.3	6.3	500.0	1
MCF7 CHEMBL387	IC50	5.13	5.13	7360.0	1
P388 CHEMBL389	IC50	4.96	4.96	11040.0	1
BeWo CHEMBL614525	IC50	4.95	4.95	11170.0	1
EL4 CHEMBL614293	IC50	4.88	4.88	13140.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	500.0	nM	6.3	Antiproliferative activity against human HT-29 cells assessed as reduction in ce...	27010926
MCF7	IC50	=	7360.0	nM	5.13	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	27010926
P388	IC50	=	11040.0	nM	4.96	Antiproliferative activity against mouse P388 cells assessed as cell growth inhi...	27010926
BeWo	IC50	=	11170.0	nM	4.95	Antiproliferative activity against human BeWo cells assessed as reduction in cel...	27010926
EL4	IC50	=	13140.0	nM	4.88	Antiproliferative activity against mouse EL4 cells assessed as cell growth inhib...	27010926

Literature References

PubMed	DOI	Target Context	# Activities
27010926	10.1021/acs.jmedchem.5b01380	MCF7	1
27010926	10.1021/acs.jmedchem.5b01380	HT-29	1
27010926	10.1021/acs.jmedchem.5b01380	BeWo	1
27010926	10.1021/acs.jmedchem.5b01380	P388	1
27010926	10.1021/acs.jmedchem.5b01380	EL4	1

Data from ChEMBL 36 via Core Engine