Compound Detail

CHEMBL3337992

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COc1cc(CCc2cc(O)c(OC)c(OC)c2)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3337992
Phase	Preclinical
Structure Type	MOL
InChI Key	UTXKXSRRVOYQSF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

304.3

MW (Da)

2.91

ALogP

HBA

HBD

68.2

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 5.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	5.96	5.96	1094.0	1
SGC-7901 CHEMBL614909	IC50	4.78	4.78	16700.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.61	4.61	24320.0	1
MCF7 CHEMBL387	IC50	4.43	4.43	37120.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	1094.0	nM	5.96	Antiproliferative activity against human HepG2 cells assessed as inhibition of c...	34931827
SGC-7901	IC50	=	16700.0	nM	4.78	Anti-cancer activity against human SGC-7901 cells	32711292
NON-PROTEIN TARGET	IC50	=	24320.0	nM	4.61	Cytotoxicity against human HL60 cells assessed as reduction in cell number	25316316
MCF7	IC50	=	37120.0	nM	4.43	Cytotoxicity against human MCF7 cells assessed as reduction in cell number	25316316

PubMed	DOI	Target Context	# Activities
34931827	10.1021/acs.jmedchem.1c01605	Unchecked	2
25316316	10.1016/j.bmcl.2014.09.052	SMMC-7721	1
25316316	10.1016/j.bmcl.2014.09.052	NON-PROTEIN TARGET	1
25316316	10.1016/j.bmcl.2014.09.052	A549	1
25316316	10.1016/j.bmcl.2014.09.052	MCF7	1
25316316	10.1016/j.bmcl.2014.09.052	SW480	1
34931827	10.1021/acs.jmedchem.1c01605	HepG2	1
32711292	10.1016/j.ejmech.2020.112530	SGC-7901	1

Data from ChEMBL 36 via Core Engine