Compound Detail

CHEMBL427327

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CSSCCC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[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)=C([C@@H](O)C(=O)[C@]12C)C3(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL427327
Phase	Preclinical
Structure Type	MOL
InChI Key	NPXGPCVRPDVKKV-DDQWWYRKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

920.1

MW (Da)

4.81

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	C45H61NO15S2
MW	920.11
Aromatic Rings	1
Heavy Atoms	63
NP-Likeness	2.02

Activity Summary

IC50 2 meas. best 9.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	9.7	9.7	0.2	1
A-431 CHEMBL614069	IC50	8.52	8.52	3.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	0.2	nM	9.7	Compound was tested for its cytotoxicity by inhibiting the growth of A-549 cell ...	15225730
A-431	IC50	=	3.0	nM	8.52	Cytotoxic effect on A431 cell proliferation after 72 hr	15225730

Literature References

PubMed	DOI	Target Context	# Activities
15225730	10.1016/j.bmcl.2004.05.027	A-431	1
15225730	10.1016/j.bmcl.2004.05.027	A549	1

Data from ChEMBL 36 via Core Engine