Compound Detail

CHEMBL193282

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C#CCCCn1c(Sc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)nc(F)nc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL193282
Phase	Preclinical
Structure Type	MOL
InChI Key	OENDJQYCPXNUJP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

451.9

MW (Da)

3.79

ALogP

HBA

HBD

97.3

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 7 meas. best 7.05

IC50 6 meas. best 5.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Heat shock protein HSP 90-alpha CHEMBL3880	EC50	7.05	5.872	90.0	5
Heat shock protein HSP 90-alpha CHEMBL4197	EC50	6.92	6.92	120.0	1
MCF7 CHEMBL387	IC50	5.92	5.92	1200.0	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	5.89	5.83	1300.0	2
Heat shock protein HSP90 CHEMBL2095165	IC50	5.89	5.89	1300.0	1
SK-BR-3 CHEMBL613834	IC50	5.75	5.75	1800.0	1
RPTEC CHEMBL614883	IC50	4.55	4.55	28100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Heat shock protein HSP 90-alpha	EC50	=	90.0	nM	7.05	Effective concentration against heat shock protein HSP90-alpha in SKBr3 cells	15828828
Heat shock protein HSP 90-alpha	EC50	=	120.0	nM	6.92	Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha	15828828
Heat shock protein HSP 90-alpha	EC50	=	120.0	nM	6.92	biochemical assay: The biochemical assay tests competitive binding of compounds ...	-
Heat shock protein HSP 90-alpha	EC50	=	290.0	nM	6.54	Effective concentration against heat shock protein HSP90-alpha in MDA-MB-468 cel...	15828828
MCF7	IC50	=	1200.0	nM	5.92	Growth inhibition in breast cancer MCF7 cell line by MTS assay	16420067
Heat shock protein HSP90	IC50	=	1300.0	nM	5.89	Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells	15828828
Receptor tyrosine-protein kinase erbB-2	IC50	=	1300.0	nM	5.89	biochemical assay: The biochemical assay tests competitive binding of compounds ...	-
Receptor tyrosine-protein kinase erbB-2	IC50	=	1700.0	nM	5.77	Inhibitory activity against HER2	16420067
SK-BR-3	IC50	=	1800.0	nM	5.75	Inhibitory concentration against SKBr3 cell line	15828828
Heat shock protein HSP 90-alpha	EC50	=	26900.0	nM	4.57	Effective concentration of compound against heat shock protein HSP90 determined ...	15828828
RPTEC	IC50	=	28100.0	nM	4.55	Inhibitory concentration of compound against human renal proximal tubular epithe...	15828828
Heat shock protein HSP 90-alpha	EC50	=	53100.0	nM	4.28	Effective concentration of compound against heat shock protein HSP90 determined ...	15828828

PubMed	DOI	Target Context	# Activities
15828828	10.1021/jm049012b	Heat shock protein HSP 90-alpha	9
15828828	10.1021/jm049012b	RPTEC	2
15828828	10.1021/jm049012b	Heat shock protein HSP90	1
15828828	10.1021/jm049012b	SK-BR-3	1
16420067	10.1021/jm0503087	Receptor tyrosine-protein kinase erbB-2	1
16420067	10.1021/jm0503087	MCF7	1

Data from ChEMBL 36 via Core Engine