Compound Detail

CHEMBL449447

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COc1cc2c(O[C@@H]3O[C@H](CO[C@@H]4OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL449447
Phase	Preclinical
Structure Type	MOL
InChI Key	KCMPAPUQLCTKBH-AJZHOZJZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

926.8

MW (Da)

2.99

ALogP

HBA

HBD

257.9

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C44H46O22
MW	926.83
Aromatic Rings	3
Heavy Atoms	66
NP-Likeness	1.11

Activity Summary

IC50 4 meas. best 7.1

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	7.1	6.1	80.0	2
KB CHEMBL398	IC50	6.75	6.75	180.0	1
HCT-116 CHEMBL394	IC50	6.58	6.58	260.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	80.0	nM	7.1	Cytotoxicity against doxorubicin-sensitive human MCF7 cells	15921419
KB	IC50	=	180.0	nM	6.75	Cytotoxicity against human KB cells	15921419
HCT-116	IC50	=	260.0	nM	6.58	Cytotoxicity against human HCT116 cells	15921419
MCF7	IC50	=	8000.0	nM	5.1	Cytotoxicity against doxorubicin-resistant human MCF7 cells	15921419

Literature References

PubMed	DOI	Target Context	# Activities
15921419	10.1021/np050028u	MCF7	2
15921419	10.1021/np050028u	KB	1
15921419	10.1021/np050028u	HCT-116	1

Data from ChEMBL 36 via Core Engine