Compound Detail

CHEMBL505539

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C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC[C@@H]6[C@H]7[C@H]8OC(=O)[C@@]7(CCC8(C)C)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL505539
Phase	Preclinical
Structure Type	MOL
InChI Key	JMIDUDJEXRNMCX-XMGSOJISSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

911.1

MW (Da)

2.29

ALogP

HBA

HBD

243.5

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C48H78O16
MW	911.14
Aromatic Rings	0
Heavy Atoms	64
NP-Likeness	2.41

Activity Summary

IC50 5 meas. best 5.42

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ADMET CHEMBL612558	IC50	5.42	5.42	3800.0	1
PC-3 CHEMBL390	IC50	5.0	5.0	10000.0	1
A549 CHEMBL392	IC50	4.89	4.89	13000.0	1
DLD-1 CHEMBL614285	IC50	4.85	4.85	14000.0	1
MCF7 CHEMBL387	IC50	4.75	4.75	18000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ADMET	IC50	=	3800.0	nM	5.42	Cytotoxicity against human WS1 cells by resazurin reduction test	19285391
PC-3	IC50	=	10000.0	nM	5.0	Cytotoxicity against human PC3 cells by resazurin reduction test	19285391
A549	IC50	=	13000.0	nM	4.89	Cytotoxicity against human A549 cells by resazurin reduction test	19285391
DLD-1	IC50	=	14000.0	nM	4.85	Cytotoxicity against human DLD1 cells by resazurin reduction test	19285391
MCF7	IC50	=	18000.0	nM	4.75	Cytotoxicity against human MCF7 cells by resazurin reduction test	19285391

Literature References

PubMed	DOI	Target Context	# Activities
19285391	10.1016/j.bmcl.2009.02.076	ADMET	2
19285391	10.1016/j.bmcl.2009.02.076	PC-3	1
19285391	10.1016/j.bmcl.2009.02.076	MCF7	1
19285391	10.1016/j.bmcl.2009.02.076	DLD-1	1
19285391	10.1016/j.bmcl.2009.02.076	A549	1

Data from ChEMBL 36 via Core Engine