Compound Detail

CHEMBL1271926

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COc1cc2oc(-c3ccc(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3)c(C)c(=O)c2c(O)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1271926
Phase	Preclinical
Structure Type	MOL
InChI Key	UHQWITULPYNYAY-QURKFZFESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

492.4

MW (Da)

0.07

ALogP

HBA

HBD

199.5

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

EC50 4 meas. best 4.88

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
H9c2 CHEMBL614576	EC50	4.88	4.88	13100.0	1
NON-PROTEIN TARGET CHEMBL3879801	EC50	4.8	4.51	15720.0	2
Radical scavenging activity CHEMBL613712	EC50	4.51	4.51	31000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
H9c2	EC50	=	13100.0	nM	4.88	Cytoprotective activity against doxorubicin-induced cytotoxicity in rat H9c2 cel...	20932762
NON-PROTEIN TARGET	EC50	=	15720.0	nM	4.8	Antioxidant activity assessed as ABTS radical scavenging activity	20932762
Radical scavenging activity	EC50	=	31000.0	nM	4.51	Antioxidant activity of the compound assessed as DPPH radical scavenging activit...	20932762
NON-PROTEIN TARGET	EC50	=	60000.0	nM	4.22	Antioxidant activity assessed as ferrous ion chelating activity	20932762

PubMed	DOI	Target Context	# Activities
20932762	10.1016/j.bmcl.2010.09.086	NON-PROTEIN TARGET	2
20932762	10.1016/j.bmcl.2010.09.086	Radical scavenging activity	1
20932762	10.1016/j.bmcl.2010.09.086	H9c2	1

Data from ChEMBL 36 via Core Engine