Compound Detail

CHEMBL210722

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COc1cc(/C=C\Cc2cc(O)c3ccoc3c2)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL210722
Phase	Preclinical
Structure Type	MOL
InChI Key	MAAOZQJDAZSONY-XQRVVYSFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

340.4

MW (Da)

4.42

ALogP

HBA

HBD

61.1

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 12 meas. best 7.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7-DOX CHEMBL614326	IC50	7.55	7.55	28.0	1
HUVEC CHEMBL613979	IC50	7.51	7.51	31.0	1
MCF7 CHEMBL387	IC50	7.42	7.42	38.0	1
A2780 CHEMBL614004	IC50	7.34	7.32	46.0	2
BMEC CHEMBL613880	IC50	7.31	7.31	49.0	1
NCI-H460 CHEMBL396	IC50	7.28	7.28	53.0	1
HCT-116 CHEMBL394	IC50	7.27	7.27	54.0	1
MeWo CHEMBL613300	IC50	7.15	7.15	71.0	1
IGROV-1 CHEMBL613984	IC50	6.96	6.96	110.0	1
Tubulin CHEMBL2095182	IC50	5.6	5.295	2500.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7-DOX	IC50	=	28.0	nM	7.55	Antiproliferative activity against doxorubicin-resistant human MCF7-dx cells	16722633
HUVEC	IC50	=	31.0	nM	7.51	Antiproliferative activity against human HUVEC	16722633
MCF7	IC50	=	38.0	nM	7.42	Antiproliferative activity against human MCF7 cells	16722633
A2780	IC50	=	46.0	nM	7.34	Antiproliferative activity against doxorubicin-resistant human A2780-dx cells	16722633
BMEC	IC50	=	49.0	nM	7.31	Antiproliferative activity against bovine BMEC	16722633
A2780	IC50	=	50.0	nM	7.3	Antiproliferative activity against human A2780 cells	16722633
NCI-H460	IC50	=	53.0	nM	7.28	Antiproliferative activity against human H460 cells	16722633
HCT-116	IC50	=	54.0	nM	7.27	Antiproliferative activity against human HCT116 cells	16722633
MeWo	IC50	=	71.0	nM	7.15	Antiproliferative activity against human MeWo cells	16722633
IGROV-1	IC50	=	110.0	nM	6.96	Antiproliferative activity against human IGROV1 cells	16722633
Tubulin	IC50	=	2500.0	nM	5.6	Displacement of [3H]colchicine from tubulin by scintillation proximity assay	16722633
Tubulin	IC50	=	10300.0	nM	4.99	Inhibition of tubulin polymerization	16722633

PubMed	DOI	Target Context	# Activities
16722633	10.1021/jm0510732	NCI-H460	10
16722633	10.1021/jm0510732	Tubulin	2
16722633	10.1021/jm0510732	A2780	2
16722633	10.1021/jm0510732	BMEC	1
16722633	10.1021/jm0510732	HUVEC	1
16722633	10.1021/jm0510732	HCT-116	1
16722633	10.1021/jm0510732	MeWo	1
16722633	10.1021/jm0510732	MCF7	1
16722633	10.1021/jm0510732	MCF7-DOX	1
16722633	10.1021/jm0510732	IGROV-1	1

Data from ChEMBL 36 via Core Engine