Compound Detail

CHEMBL4553759

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COc1cc(CC(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4553759
Phase	Preclinical
Structure Type	MOL
InChI Key	ZOPXRWUCDOFXAA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

398.5

MW (Da)

4.33

ALogP

HBA

HBD

63.2

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Heat shock protein HSP 90-alpha CHEMBL3880	IC50	6.2	6.2	630.0	1
MCF7 CHEMBL387	IC50	5.29	5.29	5080.0	1
A549 CHEMBL392	IC50	5.21	5.21	6150.0	1
NCI-H1299 CHEMBL612255	IC50	5.14	5.14	7200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Heat shock protein HSP 90-alpha	IC50	=	630.0	nM	6.2	Inhibition of FITC-geldanamycin binding to recombinant human full-length C-termi...	30784881
MCF7	IC50	=	5080.0	nM	5.29	Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay	30784881
A549	IC50	=	6150.0	nM	5.21	Antiproliferative activity against human A549 cells after 72 hrs by MTT assay	30784881
NCI-H1299	IC50	=	7200.0	nM	5.14	Antiproliferative activity against human NCI-H1299 cells after 72 hrs by MTT ass...	30784881

PubMed	DOI	Target Context	# Activities
30784881	10.1016/j.ejmech.2019.02.014	NCI-H1299	4
30784881	10.1016/j.ejmech.2019.02.014	MCF7	1
30784881	10.1016/j.ejmech.2019.02.014	A549	1
30784881	10.1016/j.ejmech.2019.02.014	Heat shock protein HSP 90-alpha	1

Data from ChEMBL 36 via Core Engine