Compound Detail

CHEMBL463206

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COc1cc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL463206
Phase	Preclinical
Structure Type	MOL
InChI Key	WNUBZQVPFKTBOZ-QPJJXVBHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

352.4

MW (Da)

4.19

ALogP

HBA

HBD

76.0

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 5.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Ornithine decarboxylase CHEMBL1869	IC50	5.44	5.44	3600.0	1
Unchecked CHEMBL612545	IC50	5.32	5.32	4800.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.23	5.23	5900.0	1
MCF7 CHEMBL387	IC50	5.0	5.0	10000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Ornithine decarboxylase	IC50	=	3600.0	nM	5.44	Inhibition of phorbol ester-induced ornithine decarboxylase in human MCF7 cells ...	10075742
Unchecked	IC50	=	4800.0	nM	5.32	Inhibition of bovine NADH-ubiquinone oxidoreductase	10075742
NON-PROTEIN TARGET	IC50	=	5900.0	nM	5.23	Cytotoxicity against mouse Hepa1clc7 cells after 72 hrs	10075742
MCF7	IC50	=	10000.0	nM	5.0	Cytotoxicity against human MCF7 cells after 72 hrs	10075742

PubMed	DOI	Target Context	# Activities
10075742	10.1021/np980119+	Unchecked	1
10075742	10.1021/np980119+	Ornithine decarboxylase	1
10075742	10.1021/np980119+	MCF7	1
10075742	10.1021/np980119+	NON-PROTEIN TARGET	1
22633833	10.1016/j.ejmech.2012.05.005	RAW264.7	1

Data from ChEMBL 36 via Core Engine