Compound Detail

CHEMBL4548666

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CCOC(=O)O[C@@H]1C=C[C@]2(O[C@H]([C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]3O[C@@H]([C@@H](CC)C(=O)[O-])CC[C@@H]3C)[C@@H](C)C[C@H]2C)O[C@@]12CC[C@@](C)([C@H]1CC[C@](O)(CC)[C@H](C)O1)O2.[Na+]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4548666
Phase	Preclinical
Structure Type	MOL
InChI Key	MSSYINPPEPXIPK-LLIYCZORSA-M
Parent Compound	CHEMBL4595655
Active Moiety	CHEMBL4595655

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

823.1

MW (Da)

7.37

ALogP

HBA

HBD

176.5

PSA (Å²)

0.12

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C45H73NaO13
MW	845.06
Aromatic Rings	0
Heavy Atoms	58
NP-Likeness	1.95

Activity Summary

IC50 2 meas. best 7.05

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
JIMT-1 CHEMBL4296443	IC50	7.05	7.05	90.0	1
MCF7 CHEMBL387	IC50	6.89	6.89	130.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
JIMT-1	IC50	=	90.0	nM	7.05	Antiproliferative activity against human JIMT1 cells by MTT assay	30684870
MCF7	IC50	=	130.0	nM	6.89	Antiproliferative activity against human MCF7 cells by MTT assay	30684870

Literature References

PubMed	DOI	Target Context	# Activities
30684870	10.1016/j.ejmech.2019.01.034	JIMT-1	1
30684870	10.1016/j.ejmech.2019.01.034	MCF7	1

Data from ChEMBL 36 via Core Engine