Compound Detail

CHEMBL448377

Squamostatin-E

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CCCCCCCCCC[C@@H](O)[C@@H]1CC[C@@H]([C@H](O)CC[C@@H](O)[C@@H]2CC[C@@H](CCCCCCCCCC3=C[C@@H](C)OC3=O)O2)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL448377
Name	Squamostatin-E
Phase	Preclinical
Structure Type	MOL
InChI Key	VZEPVAAWZDUQLP-ZXHKTSJHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

622.9

MW (Da)

7.86

ALogP

HBA

HBD

105.5

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 6 meas. best 6.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.89	6.82	130.0	2
SGC-7901 CHEMBL614909	IC50	6.68	6.68	210.0	1
HeLa CHEMBL399	IC50	6.57	6.57	270.0	1
MCF7 CHEMBL387	IC50	6.05	6.05	900.0	1
A549 CHEMBL392	IC50	4.54	4.54	29170.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	130.0	nM	6.89	Cytotoxicity against human A-5408 cells after 72 hrs by MTT assay	19285863
NON-PROTEIN TARGET	IC50	=	180.0	nM	6.75	Cytotoxicity against human SMMC-7541 cells after 72 hrs by MTT assay	19285863
SGC-7901	IC50	=	210.0	nM	6.68	Cytotoxicity against human SGC7901 cells after 72 hrs by MTT assay	19285863
HeLa	IC50	=	270.0	nM	6.57	Cytotoxicity against human HeLa cells after 72 hrs by MTT assay	19285863
MCF7	IC50	=	900.0	nM	6.05	Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay	19285863
A549	IC50	=	29170.0	nM	4.54	Cytotoxicity against taxol-resistant human A549 cells assessed as reduction in c...	25582602

PubMed	DOI	Target Context	# Activities
19285863	10.1016/j.bmcl.2009.02.105	NON-PROTEIN TARGET	2
19285863	10.1016/j.bmcl.2009.02.105	HeLa	1
19285863	10.1016/j.bmcl.2009.02.105	SGC-7901	1
19285863	10.1016/j.bmcl.2009.02.105	MCF7	1
25582602	10.1016/j.bmcl.2014.12.088	A549	1

Data from ChEMBL 36 via Core Engine