Compound Detail

CHEMBL352683

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1cc(Cc2nc3c(N)ncnc3n2CCOC(C)C)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL352683
Phase	Preclinical
Structure Type	MOL
InChI Key	IZHAPGIQLJJHSW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

401.5

MW (Da)

2.45

ALogP

HBA

HBD

106.5

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 5.44

IC50 3 meas. best 4.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Heat shock protein HSP 90-alpha CHEMBL3880	EC50	5.44	5.3233	3600.0	3
Heat shock protein HSP90 CHEMBL2095165	IC50	4.54	4.54	28700.0	1
MCF7 CHEMBL387	IC50	4.41	4.41	38904.5	1
SK-BR-3 CHEMBL613834	IC50	4.15	4.15	71100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Heat shock protein HSP 90-alpha	EC50	=	3600.0	nM	5.44	Effective concentration against heat shock protein HSP90-alpha in SKBr3 cells	15828828
Heat shock protein HSP 90-alpha	EC50	=	5100.0	nM	5.29	Effective concentration against heat shock protein HSP90-alpha in SKBr3 cells	15828828
Heat shock protein HSP 90-alpha	EC50	=	5800.0	nM	5.24	Effective concentration against heat shock protein HSP90-alpha in MDA-MB-468 cel...	15828828
Heat shock protein HSP90	IC50	=	28700.0	nM	4.54	Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells	15828828
MCF7	IC50	=	38904.51	nM	4.41	Antiproliferative activity evaluated against MCF-7 cell line	14741278
SK-BR-3	IC50	=	71100.0	nM	4.15	Inhibitory concentration against SKBr3 cell line	15828828

PubMed	DOI	Target Context	# Activities
15828828	10.1021/jm049012b	Heat shock protein HSP 90-alpha	9
15828828	10.1021/jm049012b	RPTEC	2
14741278	10.1016/j.bmcl.2003.11.024	MCF7	1
15828828	10.1021/jm049012b	Heat shock protein HSP90	1
15828828	10.1021/jm049012b	SK-BR-3	1

Data from ChEMBL 36 via Core Engine