Compound Detail

CHEMBL191668

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COc1cc(Sc2nc3c(N)ncnc3n2CCOC(C)C)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL191668
Phase	Preclinical
Structure Type	MOL
InChI Key	KEAAYBPDOZWODP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

419.5

MW (Da)

3.01

ALogP

HBA

HBD

106.5

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 5.47

IC50 2 meas. best 4.18

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Heat shock protein HSP 90-alpha CHEMBL4197	EC50	5.47	5.47	3400.0	1
Heat shock protein HSP 90-alpha CHEMBL3880	EC50	5.37	5.325	4300.0	2
Heat shock protein HSP90 CHEMBL2095165	IC50	4.18	4.18	65300.0	1
SK-BR-3 CHEMBL613834	IC50	4.18	4.18	66700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Heat shock protein HSP 90-alpha	EC50	=	3400.0	nM	5.47	Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha	15828828
Heat shock protein HSP 90-alpha	EC50	=	4300.0	nM	5.37	Effective concentration against heat shock protein HSP90-alpha in MDA-MB-468 cel...	15828828
Heat shock protein HSP 90-alpha	EC50	=	5300.0	nM	5.28	Effective concentration against heat shock protein HSP90-alpha in SKBr3 cells	15828828
Heat shock protein HSP90	IC50	=	65300.0	nM	4.18	Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells	15828828
SK-BR-3	IC50	=	66700.0	nM	4.18	Inhibitory concentration against SKBr3 cell line	15828828

PubMed	DOI	Target Context	# Activities
15828828	10.1021/jm049012b	Heat shock protein HSP 90-alpha	3
15828828	10.1021/jm049012b	Heat shock protein HSP90	1
15828828	10.1021/jm049012b	SK-BR-3	1

Data from ChEMBL 36 via Core Engine