Table 3SAR summary for substitution on the benzoic acid moiety

EntryPubChem IDInternal Center Number*
Image ml205fu25.jpg

structure
Potency mean (μM) (n = # replicates}Selectivity G6PDH:TbHK1IMR90 EC50 μM% hGIk inhibition at 10 μM%BSF growth inhibition at 10 μM
RTbHK1G6PDHI
nIC50 μMnIC50 μM
1CID 1254149KUC105623NS4-CI279.127> 25> 2.7> 257.8 ± 21.838 ± 5.7
SID 93575727
2CID 46245547KUC105928NS4-Br36.93> 25>3.6> 25043.8 ± 11
SID 97302149
3CID 46846332KUC106463NS4-I314.23> 25> 1.8> 25028±7
SID 99234251
4CID 16785950KUC105801NP4-F324.83> 25~ 1> 25055 ± 17
SID 96022045
5CID 46245543KUC105921NS4-CF3317.03> 25> 1.5> 2510.5 ± 10.733 ± 2.7
SID 97302143
6CID 178557KUC105624NS4-OMe3> 253> 25NA> 256.9 ± 6.816 ± 8
SID 93575728
7CID 16776181KUC105713NS5-CI3> 253> 25NA> 25021 ± 11
SID 93618295
8CID 46245545KUC105923NS4-Ph3> 253> 25NA> 25037.7 ± 4.4
SID 97302145
9CID 46839338KUC105995NS4-Me3> 253> 25NA> 25039 ± 2
SID 99222686
10CID 721421KUC106458NP4-H3> 253> 25NA> 25043 ± 11
SID 99234246
11CID 46931015KUC107589NS3,4-di-CI3> 253> 25NA> 2510.6 ± 7.812 ± 7
SID 99437304
12CID 46916165KUC107296NS4-CI, 5-Br34.63> 25> 5.4> 2522.3 ± 6.443 ± 12
SID 99380766
13CID 46916164KUC107295NS4-CI, 5-Me310.33> 25> 2.4> 2517.6 ± 3.930 ± 10
SID 99380765
*

S = Synthesized; P = Purchased

From: Identification of Inhibitors of Trypanosoma brucei Hexokinases

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

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