Compound Detail

CHEMBL2346983

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COc1cc(O[C@@H]2O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]2O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2346983
Phase	Preclinical
Structure Type	MOL
InChI Key	IAYXKVVXQGLOTQ-PHXPXVODSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

530.6

MW (Da)

2.34

ALogP

HBA

HBD

155.1

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Radical scavenging activity CHEMBL613712	IC50	5.04	5.04	9060.0	1
MCF7 CHEMBL387	IC50	4.7	4.7	19860.0	1
PC-3 CHEMBL390	IC50	4.32	4.32	47890.0	1
HT-29 CHEMBL384	IC50	4.29	4.29	51790.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Radical scavenging activity	IC50	=	9060.0	nM	5.04	Antioxidant activity assessed as DPPH radical scavenging activity by by UV-vis s...	23466227
MCF7	IC50	=	19860.0	nM	4.7	Antiproliferative activity against human MCF7 cells after 72 hrs by SRB assay	23466227
PC-3	IC50	=	47890.0	nM	4.32	Antiproliferative activity against human PC3 cells after 72 hrs by SRB assay	23466227
HT-29	IC50	=	51790.0	nM	4.29	Antiproliferative activity against human HT-29 cells after 72 hrs by SRB assay	23466227

PubMed	DOI	Target Context	# Activities
23466227	10.1016/j.bmcl.2013.02.031	HT-29	1
23466227	10.1016/j.bmcl.2013.02.031	PC-3	1
23466227	10.1016/j.bmcl.2013.02.031	MCF7	1
23466227	10.1016/j.bmcl.2013.02.031	Radical scavenging activity	1

Data from ChEMBL 36 via Core Engine