Compound Detail

CHEMBL371498

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COc1cccc(C(=O)O[C@H]2[C@H]([C@]3(OC(C)=O)CO[C@@H]3CCO)/C(C)=C(/O)C(=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)[C@@H]4OC(=O)O[C@]42C3(C)C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL371498
Phase	Preclinical
Structure Type	MOL
InChI Key	MLFZLBASTQLQMP-YVHHWQBZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

859.9

MW (Da)

4.18

ALogP

HBA

HBD

249.0

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C43H57NO17
MW	859.92
Aromatic Rings	1
Heavy Atoms	61
NP-Likeness	1.28

Activity Summary

IC50 2 meas. best 9.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	9.3	9.3	0.5	1
MCF7-DOX CHEMBL614326	IC50	6.92	6.92	120.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	0.5	nM	9.3	Cytotoxic potency in MCF7 human mammary carcinoma cell line after 72 hr exposure...	16183281
MCF7-DOX	IC50	=	120.0	nM	6.92	Cytotoxic potency in doxorubicin resistant MCF7 cell line after 72 hr exposure b...	16183281

Literature References

PubMed	DOI	Target Context	# Activities
16183281	10.1016/j.bmcl.2005.08.066	MCF7	1
16183281	10.1016/j.bmcl.2005.08.066	MCF7-DOX	1
16183281	10.1016/j.bmcl.2005.08.066	Unchecked	1

Data from ChEMBL 36 via Core Engine