Compound Detail

CHEMBL561426

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CSc1nc(N)nc(-c2ccccc2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL561426
Phase	Preclinical
Structure Type	MOL
InChI Key	WXNISKFTJGYTJO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

218.3

MW (Da)

1.84

ALogP

HBA

HBD

64.7

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 4.7

Kd 1 meas. best 4.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Heat shock protein HSP 90-beta CHEMBL4303	IC50	4.7	4.7	20000.0	1
Heat shock protein HSP 90-alpha CHEMBL3880	IC50	4.51	4.51	31000.0	1
Heat shock protein HSP 90-alpha CHEMBL3880	Kd	4.29	4.29	51000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Heat shock protein HSP 90-beta	IC50	=	20000.0	nM	4.7	Binding affinity to ATP binding site of full length human Hsp90beta after 30 min...	19610616
Heat shock protein HSP 90-alpha	IC50	=	31000.0	nM	4.51	Inhibition of human N-terminal GST-tagged HSP90alpha expressed in Escherichia co...	21875802
Heat shock protein HSP 90-alpha	Kd	=	51000.0	nM	4.29	Binding affinity to human HSP90alpha assessed as 2D1H-15N chemical shift perturb...	21875802

PubMed	DOI	Target Context	# Activities
21875802	10.1016/j.bmcl.2011.08.001	Heat shock protein HSP 90-alpha	2
-	10.6019/CHEMBL3301361	No relevant target	2
19610616	10.1021/jm900357y	Heat shock protein HSP 90-beta	1
21875802	10.1016/j.bmcl.2011.08.001	HCT-116	1

Data from ChEMBL 36 via Core Engine