Compound Detail

CHEMBL372962

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C#CCCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL372962
Phase	Preclinical
Structure Type	MOL
InChI Key	QSNAITKZUCGADX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

479.3

MW (Da)

3.31

ALogP

HBA

HBD

88.1

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.05

EC50 2 meas. best 7.97

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Heat shock protein HSP 90-beta CHEMBL4303	EC50	7.97	7.965	10.8	2
SK-BR-3 CHEMBL613834	IC50	7.05	7.05	90.0	1
Heat shock protein HSP 90-beta CHEMBL4303	IC50	7.0	7.0	100.0	1
MDA-MB-468 CHEMBL614335	IC50	6.77	6.755	170.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Heat shock protein HSP 90-beta	EC50	=	10.8	nM	7.97	Inhibitory activity against Hsp90 in human breast cancer SKBr3 cell line	16392823
Heat shock protein HSP 90-beta	EC50	=	10.9	nM	7.96	Inhibitory activity against Hsp90 in human breast cancer MDA-MB-468 cell line	16392823
SK-BR-3	IC50	=	90.0	nM	7.05	Growth inhibition in human breast cancer SKBr3 cell line using SRB	16392823
Heat shock protein HSP 90-beta	IC50	=	100.0	nM	7.0	Inhibition of Her2 degradation in human breast cancer SKBr3 cell line	16392823
MDA-MB-468	IC50	=	170.0	nM	6.77	Growth inhibition in human breast cancer MDA-MB-468 cell line using SRB	16392823
MDA-MB-468	IC50	=	184.0	nM	6.74	Antimitotic activity in human breast cancer MDA-MB-468 cell line	16392823

PubMed	DOI	Target Context	# Activities
16392823	10.1021/jm0508078	Heat shock protein HSP 90-beta	3
16392823	10.1021/jm0508078	MDA-MB-468	2
16392823	10.1021/jm0508078	SK-BR-3	1

Data from ChEMBL 36 via Core Engine