Compound Detail

CHEMBL452936

Squamocin-D

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CCCCCC[C@@H](O)CCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCCCC3=C[C@@H](C)OC3=O)O2)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL452936
Name	Squamocin-D
Phase	Preclinical
Structure Type	MOL
InChI Key	DAEFUOXKPZLQMM-GYMJCHTMSA-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 5 meas. best 8.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SGC-7901 CHEMBL614909	IC50	8.8	8.8	1.6	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	8.74	8.33	1.8	2
MCF7 CHEMBL387	IC50	8.55	8.55	2.8	1
HeLa CHEMBL399	IC50	7.62	7.62	24.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SGC-7901	IC50	=	1.6	nM	8.8	Cytotoxicity against human SGC7901 cells after 72 hrs by MTT assay	19285863
NON-PROTEIN TARGET	IC50	=	1.8	nM	8.74	Cytotoxicity against human A-5408 cells after 72 hrs by MTT assay	19285863
MCF7	IC50	=	2.8	nM	8.55	Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay	19285863
NON-PROTEIN TARGET	IC50	=	12.0	nM	7.92	Cytotoxicity against human SMMC-7541 cells after 72 hrs by MTT assay	19285863
HeLa	IC50	=	24.0	nM	7.62	Cytotoxicity against human HeLa cells after 72 hrs by MTT assay	19285863

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

Data from ChEMBL 36 via Core Engine