Compound Detail

CHEMBL345556

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COc1ccc(COc2cc(OC)c(OC)c(OC)c2)cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL345556
Phase	Preclinical
Structure Type	MOL
InChI Key	JXIPAFNBJWGSFY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

320.3

MW (Da)

3.01

ALogP

HBA

HBD

66.4

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
K562 CHEMBL385	IC50	7.7	7.7	20.0	1
Tubulin CHEMBL2095182	IC50	5.46	5.46	3467.4	1
Tubulin CHEMBL2111354	IC50	5.18	4.81	6600.0	2
Tubulin beta-1 chain CHEMBL1915	IC50	5.14	5.14	7200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
K562	IC50	=	20.0	nM	7.7	Concentration required for 50% inhibition of K562 human chronic myelogenous leuk...	11140732
Tubulin	IC50	=	3467.37	nM	5.46	Inhibition of tubulin polymerization in Homo sapiens (human) solid tumor cells	-
Tubulin	IC50	=	6600.0	nM	5.18	Effect on tubulin binding and the concentration required to cause 50% decrease i...	11140732
Tubulin beta-1 chain	IC50	=	7200.0	nM	5.14	Concentration required for 50% inhibition of tubulin polymerization	15658859
Tubulin	IC50	=	36000.0	nM	4.44	Concentration required to cause 50% decrease in the binding of [3H]colchicine fr...	11140732

PubMed	DOI	Target Context	# Activities
11140732	10.1016/s0960-894x(00)00596-5	K562	4
11140732	10.1016/s0960-894x(00)00596-5	Tubulin	2
15658859	10.1021/jm049444m	Tubulin beta-1 chain	1
-	10.1007/s00044-012-0327-0	Tubulin	1

Data from ChEMBL 36 via Core Engine