Compound Detail

CHEMBL188965

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Cc1n[nH]c(-c2ccc(O)cc2O)c1-c1ccc2c(c1)OCCO2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL188965
Phase	Preclinical
Structure Type	MOL
InChI Key	SQSSUJCNDQSVLG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

324.3

MW (Da)

3.23

ALogP

HBA

HBD

87.6

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 5.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Heat shock protein HSP 90-alpha CHEMBL3880	IC50	5.33	5.33	4730.0	1
ATP-dependent molecular chaperone HSC82 CHEMBL4199	IC50	4.64	4.64	23000.0	1
ATP-dependent molecular chaperone HSP82 CHEMBL3536	IC50	4.22	4.22	60800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Heat shock protein HSP 90-alpha	IC50	=	4730.0	nM	5.33	Inhibitory concentration against activity of Hsp90 was determined by fluorescenc...	15974572
ATP-dependent molecular chaperone HSC82	IC50	=	23000.0	nM	4.64	Inhibitory concentration against ATPase activity of Hsp90 of Saccharomyces cerev...	15974572
ATP-dependent molecular chaperone HSP82	IC50	=	60800.0	nM	4.22	Inhibition of yeast Hsp90 ATPase activity	15955698

PubMed	DOI	Target Context	# Activities
15955698	10.1016/j.bmcl.2005.05.046	ATP-dependent molecular chaperone HSP82	2
15974572	10.1021/jm050355z	Heat shock protein HSP 90-alpha	1
15974572	10.1021/jm050355z	ATP-dependent molecular chaperone HSC82	1
15974572	10.1021/jm050355z	HCT-116	1

Data from ChEMBL 36 via Core Engine