Table S1SAR Analysis for Target: Other R2=H

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Potency and Selectivity Analysis
% INH Recomb 1 μM (AID 463110)% INH Endogenous GSTO1 in vitro (AID 463098, 463102)Total anti-target hits (AID 463102)Target to anti-target fold selectivity (AID 463102)
Entrylab nameCIDSID*SRIDR1R2R31 μM0.1 μM1 μM10 μM
39D06112468692709037SR-01000701298-2p-ClH
Image ml175fu23.jpg
88%94%28%03<100
40A04138326992709127SR-01000813485-2 SR-m-MeH
Image ml175fu24.jpg
76%82%NTNTNTNT
41I0913992049270912501000813173-2p-MeH
Image ml175fu24.jpg
36%41%NTNTNTNT
42E1094449392709126SR-01000813299-2HH
Image ml175fu24.jpg
54%38%NTNTNTNT
43P07115442792709114SR-01000803854-2p-OmeH
Image ml175fu24.jpg
44%38%NTNTNTNT
44I07139975592709124SR-01000812970-2o-Me, p-MeH
Image ml175fu24.jpg
27%NTNTNTNTNT
45L0994261892709123SR-01000812885-2o-MeH
Image ml175fu24.jpg
21%NTNTNTNTNT
46J10148018792708997SR-01000307865-3HHphenyl36%56%NTNTNTNT
47E05244945492709129SR-01000817875-22,3-[1,3] dioxolH
Image ml175fu25.jpg
75%35%NTNTNTNT
48I03-2313413792709059SR-01000710395-21,2-napthalenH
Image ml175fu23.jpg
NT34%NTNTNTNT
49O03-2623545392709094SR-01000755821-22,3-[1,4] dihydro dioxinH
Image ml175fu26.jpg
NT58%NTNTNTNT
50C03-2257822592708987SR-01000060629-3m-ClHMeCNNT69%NTNTNTNT
51F05163765392709038SR-01000701954-2m-MeHhexyl73%58%NTNTNTNT
52B03158977492709036SR-01000701189-2o-MeHhexyl68%51%NTNTNTNT
53A09160246992709106SR-01000772498-2HHpentyl83%43%NTNTNTNT
54H031200519892709048SR-01000704047-2p-Me, m-MeHMeCN18%NTNTNTNTNT
55J09198892709134SR-01000846094-2o-Me, o-EtHOEt0%NTNTNTNTNT
*

All compounds were obtained from DPI as liquids

colorscheme: green = passed threshold for activity; red = did not pass threshold for activity; grey = not tested

NT = Not Tested

All compounds were obtained from DPI as liquids

colorscheme: green = passed threshold for activity; red = did not pass threshold for activity; grey = not tested

NT = Not Tested

From: Optimization and Characterization of an Inhibitor for Glutathione S-Tranferase Omega 1 (GSTO1)

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Probe Reports from the NIH Molecular Libraries Program [Internet].

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