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Table 1 Structures of the confirmed hits and their inhibition of SmTGR and cidal activities against worms

From: High-throughput screening against thioredoxin glutathione reductase identifies novel inhibitors with potential therapeutic value for schistosomiasis

Compound Structure IC50 (μM)a Efficacy (%)a Larvab(μM) Adultc(μM)
WNN0724-H007 0.424 ± 0.106 98.57 ± 1.36 50 e
WNN0809-E009 3.848 ± 0.311 99.60 ± 0.26 n.a. d
WNN0256-E003 4.476 ± 0.905 98.99 ± 0.45 n.a.
WNN0434-C002 1.448 ± 0.141 98.48 ± 1.48 25
WNN1041-F010 3.181 ± 0.636 97.34 ± 3.30 n.a.
WNN0328-C003 5.362 ± 0.453 99.41 ± 0.09 n.a.
WNN0625-C003 2.981 ± 0.438 98.69 ± 1.42 n.a.
WNN1087-E003 13.21 ± 1.775 95.92 ± 0.12 n.a.
WNN0397-C010 0.862 ± 0.120 95.55 ± 2.02 3.125 n.a.
WNN0042-E008 1.614 ± 0.375 94.31 ± 1.53 n.a.
WNN0929-D011 0.957 ± 0.232 97.08 ± 1.53 50
WNN0929-D007 3.576 ± 0.417 97.86 ± 0.21 n.a.
WNN0464-C005 1.038 ± 0.198 98.23 ± 2.04 25
WNN0464-F002 1.667 ± 0.325 97.51 ± 0.75 12.5
WNN0474-E006 2.410 ± 0.438 97.22 ± 0.81 n.a.
WNN0366-E010 2.605 ± 0.544 73.26 ± 1.61 6.25
WNN0544-A007 5.595 ± 0.431 98.62 ± 1.50 n.a.
WNN0912-G011 6.633 ± 1.209 96.87 ± 2.64 n.a.
WNN0197-D004 3.152 ± 0.509 96.75 ± 0.68 3.125 5
WNN0429-D003 7.243 ± 0.530 98.57 ± 0.63 50
WNN0446-H009 6.290 ± 0.177 85.95 ± 2.33 50
WNN0194-D004 3.238 ± 0.481 98.65 ± 1.37 50
WNN0373-D002 3.352 ± 0.481 82.32 ± 1.51 6.25
WNN0464-C004 3.029 ± 0.410 95.73 ± 0.86 6.25
WNN0609-E009 7.662 ± 0.870 82.93 ± 1.20 3.125 n.a.
WNN0192-H003 4.900 ± 0.955 94.49 ± 1.31 n.a.
WNN0029-D010 7.919 ± 0.488 97.19 ± 0.74 n.a.
WNN0029-D009 11.89 ± 0.474 92.95 ± 0.40 n.a.
WNN0224-E010 11.62 ± 0.346 99.21 ± 0.21 50
WNN0113-H010 12.78 ± 0.841 92.49 ± 1.05 n.a.
WNN0113-H004 9.286 ± 0.622 77.86 ± 2.78 n.a.
WNN0113-H003 13.08 ± 0.643 74.21 ± 1.41 n.a.
WNN0009-G004 2.595 ± 0.233 98.03 ± 1.12 12.5
WNN0341-B004 6.076 ± 0.849 98.97 ± 0.87 n.a.
WNN0287-H004 3.257 ± 0.792 91.03 ± 0.45 25
WNN0189-G005 15.73 ± 1.351 77.53 ± 0.99 n.a.
WNN0621-C011 8.643 ± 0.912 78.09 ± 2.19 n.a.
WNN0367-F009 0.612 ± 0.057 98.35 ± 1.32 25
WNN0809-C005 17.63 ± 0.863 99.20 ± 0.62 6.25
WNN0009-H010 28.61 ± 1.131 96.77 ± 0.49 50
WNN0409-G007 3.548 ± 0.064 98.56 ± 1.56 n.a.
WNN0197-G002 5.438 ± 0.552 98.09 ± 1.56 3.125 10
WNN0009-A002 14.47 ± 0.990 82.47 ± 1.70 50
WNN0925-B011 1.352 ± 0.123 94.87 ± 0.19 n.a.
WNN0029-C005 0.003 ± 0.001 97.40 ± 1.50 12.5
WNN0726-A010 2.614 ± 0.262 98.70 ± 1.63 50
WNN0463-G011 7.171 ± 0.226 95.20 ± 2.54 n.a.
WNN0335-G006 13.05 ± 0.028 94.88 ± 1.48 12.5
WNN0961-C005 2.643 ± 0.276 95.77 ± 1.08 n.a.
WNN0374-G010 4.995 ± 0.290 72.99 ± 3.01 50
WNN0304-A007 2.886 ± 0.976 97.56 ± 2.98 50
WNN0826-B004 2.214 ± 0.799 93.88 ± 0.17 25
WNN0893-H007 5.019 ± 0.212 95.89 ± 1.26 n.a.
WNN0196-F005 6.719 ± 0.233 73.87 ± 0.93 50
WNN0493-F008 6.305 ± 0.523 78.85 ± 2.35 3.125 10
WNN0395-A008 7.871 ± 0.728 98.51 ± 1.39 n.a.
WNN1018-E008 11.98 ± 0.898 95.62 ± 2.29 n.a.
WNN1177-H006 0.831 ± 0.113 98.02 ± 1.44 n.a.
WNN0263-A002 16.14 ± 0.884 98.88 ± 0.79 6.25
WNN0035-G011 18.23 ± 1.591 96.60 ± 0.67 12.5
WNN1177-F009 1.576 ± 0.304 97.00 ± 1.41 n.a.
WNN0572-G004 2.119 ± 0.502 98.46 ± 1.61 50
WNN0493-H007 3.057 ± 0.495 98.71 ± 0.83 n.a.
WNN0826-A003 2.862 ± 0.163 97.36 ± 1.75 50
WNN0307-H007 7.348 ± 0.219 98.44 ± 0.80 50
WNN0045-G003 9.057 ± 1.117 98.78 ± 0.76 12.5
WNN0004-A011 0.004 ± 0.001 95.89 ± 4.91 50
WNN0058-C010 0.562 ± 0.071 77.47 ± 1.08 50
WNN0433-C010 1.938 ± 0.431 85.21 ± 2.02 n.a.
WNN0151-C005 3.286 ± 0.240 97.06 ± 1.17 n.a.
WNN0646-C002 14.78 ± 1.619 90.0 ± 1.379 12.5
WNN0040-H011 46.90 ± 5.544 96.74 ± 0.72 n.a.
WNN0341-C002 4.395 ± 0.403 90.48 ± 1.06 n.a.
WNN0826-A007 0.205 ± 0.148 98.36 ± 1.29 n.a.
  1. aThe values shown are means ± SEM of at least three independent experiments. bCompounds were tested against larval worms at 50, 25, 12.5, 6.25, and 3.125 μM. The lowest concentration resulting in 100 % larval death at 48 hours is indicated. cCompounds were tested against adult worms at 10 and 5 μM. The lowest concentration resulting in 100 % worm death on day seven is indicated
  2. dn.a.: no activity; e-: not tested
  3. Bold phase indicates compounds in the same scaffold