Compound Detail

CHEMBL4580915

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COc1ccc(CC(=O)c2ccc3c(c2OC)CCC(C)(C)O3)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4580915
Phase	Preclinical
Structure Type	MOL
InChI Key	PETWVNJFRXRKBA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

370.4

MW (Da)

4.24

ALogP

HBA

HBD

54.0

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Heat shock protein HSP 90-alpha CHEMBL3880	IC50	6.82	6.82	150.0	1
A549 CHEMBL392	IC50	5.14	5.14	7200.0	1
MCF7 CHEMBL387	IC50	5.11	5.11	7860.0	1
NCI-H1299 CHEMBL612255	IC50	4.9	4.9	12610.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Heat shock protein HSP 90-alpha	IC50	=	150.0	nM	6.82	Inhibition of FITC-geldanamycin binding to recombinant human full-length C-termi...	30784881
A549	IC50	=	7200.0	nM	5.14	Antiproliferative activity against human A549 cells after 72 hrs by MTT assay	30784881
MCF7	IC50	=	7860.0	nM	5.11	Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay	30784881
NCI-H1299	IC50	=	12610.0	nM	4.9	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