Compound Detail

CHEMBL349231

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C#CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)nc(F)nc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL349231
Phase	Preclinical
Structure Type	MOL
InChI Key	ZHJFAVDDAAUKLE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

399.4

MW (Da)

2.58

ALogP

HBA

HBD

97.3

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.98

EC50 2 meas. best 5.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Heat shock protein HSP 90-alpha CHEMBL3880	EC50	5.85	5.825	1400.0	2
Heat shock protein HSP90 CHEMBL2095165	IC50	4.98	4.98	10500.0	1
MCF7 CHEMBL387	IC50	4.96	4.96	10964.8	1
SK-BR-3 CHEMBL613834	IC50	4.78	4.78	16800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Heat shock protein HSP 90-alpha	EC50	=	1400.0	nM	5.85	Effective concentration against heat shock protein HSP90-alpha in MDA-MB-468 cel...	15828828
Heat shock protein HSP 90-alpha	EC50	=	1600.0	nM	5.8	Effective concentration against heat shock protein HSP90-alpha in SKBr3 cells	15828828
Heat shock protein HSP90	IC50	=	10500.0	nM	4.98	Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells	15828828
MCF7	IC50	=	10964.78	nM	4.96	Antiproliferative activity evaluated against MCF-7 cell line	14741278
SK-BR-3	IC50	=	16800.0	nM	4.78	Inhibitory concentration against SKBr3 cell line	15828828

PubMed	DOI	Target Context	# Activities
15828828	10.1021/jm049012b	Heat shock protein HSP 90-alpha	2
14741278	10.1016/j.bmcl.2003.11.024	MCF7	1
15828828	10.1021/jm049012b	Heat shock protein HSP90	1
15828828	10.1021/jm049012b	SK-BR-3	1

Data from ChEMBL 36 via Core Engine