Compound Detail

CHEMBL384552

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CC(=O)O[C@H]1C(=O)[C@@]2(C)C([C@H](OC(=O)c3ccccc3)C3C[C@H](OC(=O)[C@H](OC(=O)c4ccc(C(C)=O)cc4)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)COC1C[C@@H]2O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL384552
Phase	Preclinical
Structure Type	MOL
InChI Key	ZDKKTFKDAIEIPS-IWFXOQQCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

984.1

MW (Da)

6.69

ALogP

HBA

HBD

224.2

PSA (Å²)

0.06

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C56H57NO15
MW	984.06
Aromatic Rings	4
Heavy Atoms	72
NP-Likeness	1.46

Activity Summary

IC50 3 meas. best 7.05

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RXF 944 CHEMBL614889	IC50	7.05	7.05	90.0	1
MCF7 CHEMBL387	IC50	6.89	6.89	130.0	1
MEXF514 CHEMBL614873	IC50	6.66	6.66	220.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RXF 944	IC50	=	90.0	nM	7.05	In vitro inhibitory concentration of compound against human cancer RXF 944 cell ...	12882225
MCF7	IC50	=	130.0	nM	6.89	In vitro inhibitory concentration of compound against human cancer MACL MCF-7 ce...	12882225
MEXF514	IC50	=	220.0	nM	6.66	In vitro inhibitory concentration of compound against human cancer MEXF 514 cell...	12882225

Literature References

PubMed	DOI	Target Context	# Activities
12882225	10.1016/s0960-894x(02)01002-8	MCF7	1
12882225	10.1016/s0960-894x(02)01002-8	MEXF514	1
12882225	10.1016/s0960-894x(02)01002-8	RXF 944	1

Data from ChEMBL 36 via Core Engine