Compound Detail

CHEMBL443299

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COc1ccc(OC)c(C(=O)O[C@H]2[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccco4)C[C@]2(O)C3(C)C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL443299
Phase	Preclinical
Structure Type	MOL
InChI Key	XRQUEEBVRFPGRD-OAGWZNDDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

899.9

MW (Da)

3.44

ALogP

HBA

HBD

262.1

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C45H57NO18
MW	899.94
Aromatic Rings	2
Heavy Atoms	64
NP-Likeness	1.62

Activity Summary

IC50 2 meas. best 7.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	7.52	7.52	30.0	1
MCF7 CHEMBL387	IC50	7.4	7.4	40.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	30.0	nM	7.52	inhibitory concentration against the growth of Non-small-cell lung carcinoma A54...	15501062
MCF7	IC50	=	40.0	nM	7.4	inhibitory concentration against the growth of breast cancer MCF-7 cell line aft...	15501062

Literature References

PubMed	DOI	Target Context	# Activities
15501062	10.1016/j.bmcl.2004.09.025	A549	1
15501062	10.1016/j.bmcl.2004.09.025	MCF7	1

Data from ChEMBL 36 via Core Engine