Compound Detail

CHEMBL364801

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CSSCCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3cc(F)cc(F)c3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL364801
Phase	Preclinical
Structure Type	MOL
InChI Key	QKLYFTAEFXPVOF-DDQWWYRKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

956.1

MW (Da)

5.08

ALogP

HBA

HBD

230.5

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C45H59F2NO15S2
MW	956.09
Aromatic Rings	1
Heavy Atoms	65
NP-Likeness	1.81

Activity Summary

IC50 2 meas. best 9.82

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	9.82	9.82	0.1	1
A549 CHEMBL392	IC50	9.44	9.44	0.4	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	0.15	nM	9.82	Compound was tested for its cytotoxicity by inhibiting the growth of MCF-7 cell ...	15225730
A549	IC50	=	0.36	nM	9.44	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