Compound Detail

CHEMBL277105

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COc1cccc(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(=O)CCSSC)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C[C@]2(O)C3(C)C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL277105
Phase	Preclinical
Structure Type	MOL
InChI Key	PYJCEUXMHZRNHH-KUZPQKENSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

950.1

MW (Da)

4.81

ALogP

HBA

HBD

239.8

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	C46H63NO16S2
MW	950.13
Aromatic Rings	1
Heavy Atoms	65
NP-Likeness	1.86

Activity Summary

IC50 2 meas. best 10.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	10.52	10.52	0.0	1
A549 CHEMBL392	IC50	10.0	10.0	0.1	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	0.03	nM	10.52	Compound was tested for its cytotoxicity by inhibiting the growth of MCF-7 cell ...	15225730
A549	IC50	=	0.1	nM	10.0	Compound was tested for its cytotoxicity by inhibiting the growth of A-549 cell ...	15225730

Literature References

PubMed	DOI	Target Context	# Activities
15225730	10.1016/j.bmcl.2004.05.027	A549	1
15225730	10.1016/j.bmcl.2004.05.027	MCF7	1

Data from ChEMBL 36 via Core Engine