Compound Detail

CHEMBL503744

DEACETYLUVARICIN

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CCCCCCCCCC[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	CHEMBL503744
Name	DEACETYLUVARICIN
Phase	Preclinical
Structure Type	MOL
InChI Key	URLVCROWVOSNPT-NEFGGMINSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

606.9

MW (Da)

8.89

ALogP

HBA

HBD

85.2

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 7.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	7.4	7.4	40.0	1
SGC-7901 CHEMBL614909	IC50	7.37	7.37	43.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.85	6.625	140.0	2
HeLa CHEMBL399	IC50	6.8	6.8	160.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	40.0	nM	7.4	Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay	19285863
SGC-7901	IC50	=	43.0	nM	7.37	Cytotoxicity against human SGC7901 cells after 72 hrs by MTT assay	19285863
NON-PROTEIN TARGET	IC50	=	140.0	nM	6.85	Cytotoxicity against human SMMC-7541 cells after 72 hrs by MTT assay	19285863
HeLa	IC50	=	160.0	nM	6.8	Cytotoxicity against human HeLa cells after 72 hrs by MTT assay	19285863
NON-PROTEIN TARGET	IC50	=	400.0	nM	6.4	Cytotoxicity against human A-5408 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