Compound Detail

CHEMBL191635

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C#CCCCn1c(Sc2cc(OC)ccc2I)nc2c(N)ncnc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL191635
Phase	Preclinical
Structure Type	MOL
InChI Key	MWCNYHTYHZRDKU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

465.3

MW (Da)

3.59

ALogP

HBA

HBD

78.8

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.55

EC50 5 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Heat shock protein HSP 90-alpha CHEMBL3880	EC50	7.52	5.285	30.0	4
Heat shock protein HSP 90-alpha CHEMBL4197	EC50	7.3	7.3	50.0	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	6.55	6.55	280.0	1
Heat shock protein HSP 90-beta CHEMBL4303	IC50	6.55	6.55	280.0	1
SK-BR-3 CHEMBL613834	IC50	6.24	6.24	570.0	1
MCF7 CHEMBL387	IC50	6.16	6.16	700.0	1
Heat shock protein HSP90 CHEMBL2095165	IC50	6.09	6.09	810.0	1
RPTEC CHEMBL614883	IC50	5.48	5.48	3300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Heat shock protein HSP 90-alpha	EC50	=	30.0	nM	7.52	Effective concentration against heat shock protein HSP90-alpha in SKBr3 cells	15828828
Heat shock protein HSP 90-alpha	EC50	=	50.0	nM	7.3	Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha	15828828
Receptor tyrosine-protein kinase erbB-2	IC50	=	280.0	nM	6.55	Inhibitory activity against HER2	16420067
Heat shock protein HSP 90-beta	IC50	=	280.0	nM	6.55	Inhibition of Hsp90 assessed as Her2 degradation by cell based assay	19017562
SK-BR-3	IC50	=	570.0	nM	6.24	Inhibitory concentration against SKBr3 cell line	15828828
MCF7	IC50	=	700.0	nM	6.16	Growth inhibition in breast cancer MCF7 cell line by MTS assay	16420067
Heat shock protein HSP90	IC50	=	810.0	nM	6.09	Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells	15828828
RPTEC	IC50	=	3300.0	nM	5.48	Inhibitory concentration of compound against human renal proximal tubular epithe...	15828828
Heat shock protein HSP 90-alpha	EC50	=	26700.0	nM	4.57	Effective concentration of compound against heat shock protein HSP90 determined ...	15828828
Heat shock protein HSP 90-alpha	EC50	=	29700.0	nM	4.53	Effective concentration of compound against heat shock protein HSP90 determined ...	15828828
Heat shock protein HSP 90-alpha	EC50	=	30500.0	nM	4.52	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	8
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
19017562	10.1016/j.bmc.2008.10.087	Heat shock protein HSP 90-beta	1

Data from ChEMBL 36 via Core Engine