Compound Detail

CHEMBL427334

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C/C=C/C(=O)N[C@@H](c1cccs1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3cc(OC)ccc3OC)[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)C(=C1C)C2(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL427334
Phase	Preclinical
Structure Type	MOL
InChI Key	DRRDXBQOCLERLQ-AHZROOQXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

884.0

MW (Da)

3.08

ALogP

HBA

HBD

239.8

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C44H53NO16S
MW	883.97
Aromatic Rings	2
Heavy Atoms	62
NP-Likeness	1.69

Activity Summary

IC50 2 meas. best 6.8

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	6.8	6.8	160.0	1
A549 CHEMBL392	IC50	6.75	6.75	180.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	160.0	nM	6.8	inhibitory concentration against the growth of breast cancer MCF-7 cell line aft...	15501062
A549	IC50	=	180.0	nM	6.75	inhibitory concentration against the growth of Non-small-cell lung carcinoma A54...	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