Compound Detail

CHEMBL4865727

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C[C@H]1[C@@H](OC(=O)Cc2ccc(CC(=O)O[C@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc2)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	CHEMBL4865727
Phase	Preclinical
Structure Type	MOL
InChI Key	GCEWHHUQYZFJKT-PLLCVHQQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

726.9

MW (Da)

6.27

ALogP

HBA

HBD

126.4

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C40H54O12
MW	726.86
Aromatic Rings	1
Heavy Atoms	52
NP-Likeness	1.51

Activity Summary

IC50 3 meas. best 6.19

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	6.19	6.19	640.0	1
PC-3 CHEMBL390	IC50	5.55	5.55	2830.0	1
786-0 CHEMBL613102	IC50	5.32	5.32	4800.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	640.0	nM	6.19	Anticancer activity against human HeLa cells assessed as inhibition of cell prol...	34399390
PC-3	IC50	=	2830.0	nM	5.55	Anticancer activity against human PC-3 cells assessed as inhibition of cell prol...	34399390
786-0	IC50	=	4800.0	nM	5.32	Anticancer activity against human 786-0 cells assessed as inhibition of cell pro...	34399390

Literature References

PubMed	DOI	Target Context	# Activities
34399390	10.1016/j.ejmech.2021.113754	HeLa	1
34399390	10.1016/j.ejmech.2021.113754	PC-3	1
34399390	10.1016/j.ejmech.2021.113754	Jurkat	1
34399390	10.1016/j.ejmech.2021.113754	786-0	1
34399390	10.1016/j.ejmech.2021.113754	MCF7	1

Data from ChEMBL 36 via Core Engine