Data for Open source discovery of starting points for next generation chemoprotective antimalarial drugs (Biofocus 1) (Study ST001074)

(Analysis AN001756)

Values for each metabolite have been scaled by dividing by the mean across all factors

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MetaboliteF1F2F3F4F5F6F7F8F9F10F11F12F13F14F15
2_3-Diphosphoglyceric acid 0.9948 3.7454 1.7143 0.8942 0.0036 0.4599 0.0048 0.5729 0.1408 2.0485 0.0034 0.3560 1.9511 NA 1.0262
2-dehydro-D-gluconate 1.0379 1.6413 1.0857 1.1120 2.0199 NA 1.4427 NA 0.4829 0.2565 1.7021 NA 0.4063 0.1488 0.8408
2-Hydroxy-2-methylbutanedioic acid 1.2126 0.5616 0.5746 0.5147 0.5297 1.9161 0.7362 2.0506 0.8171 0.4920 1.1525 2.0813 0.3603 0.3799 0.5346
2-oxo-4-methylthiobutanoate 1.2199 NA 0.8375 0.5464 0.3003 1.0801 0.4914 1.4039 0.5677 0.6252 1.1637 1.3075 0.8778 1.6736 0.8855
3-phosphoglycerate 1.1430 0.9899 0.2366 0.2314 0.4534 1.5865 0.5699 1.4875 0.9109 0.2950 1.4733 1.6075 0.5071 0.9186 0.8515
3-phospho-serine 1.1615 1.4123 1.4978 1.2612 0.0625 1.2393 0.0536 1.1277 1.1195 1.5416 0.9440 1.1668 0.9619 0.8306 0.9203
4-aminobutyrate 1.1842 0.5377 2.2589 2.5942 0.3832 0.7074 0.2109 0.7920 2.5948 2.2180 1.1472 0.7200 1.0225 0.7010 0.8327
4-phosphopantothenate 1.0238 0.7035 0.7007 0.6412 NA NA NA NA 1.3143 0.6799 NA NA 0.7165 NA 1.3908
4-Pyridoxic acid 1.4578 0.0116 NA NA 0.2179 1.2532 0.3691 1.8870 0.4579 NA 1.1147 1.2051 0.5441 1.0311 0.6363
6-phospho-D-gluconate 1.1924 0.4790 0.5316 0.4422 0.5660 1.4637 0.3156 1.3549 1.1751 0.5939 1.5453 1.2109 0.8499 1.0873 0.8177
acetyl-CoA 0.8196 0.8035 1.2841 1.2623 1.1947 0.6011 1.0743 0.8103 0.6133 1.3420 0.6934 0.3174 1.7079 NA 1.2395
Acetyllysine 1.2806 1.5096 1.5028 0.1678 0.3701 0.5335 0.1115 0.6077 1.7661 1.2424 1.2513 0.9144 1.1855 1.3269 0.9893
aconitate 0.8154 0.5439 0.2283 0.4377 0.1483 0.1996 0.3082 0.4363 2.2544 0.2074 1.8770 0.2256 1.5646 2.9808 1.4602
adenosine 0.8761 NA NA NA 1.6785 1.4787 0.2745 1.4583 NA NA NA 1.5736 0.2084 0.9971 0.9009
ADP 1.1715 0.3652 NA NA 0.9465 0.0929 1.1956 0.0801 1.0785 NA 2.1725 0.0731 1.1898 2.5879 1.0919
ADP-D-glucose 1.2339 0.3841 0.5412 0.3959 0.4777 1.3330 0.6397 1.4429 0.7269 0.5674 1.3209 1.6403 0.7739 1.3472 0.6973
alpha-ketoglutarate 1.3003 0.3203 0.2881 0.5303 0.3301 2.4209 0.3227 2.3763 0.2778 0.2987 0.6171 2.6821 0.2685 0.5961 0.3642
ATP 0.8859 0.1107 1.4193 0.1896 2.6666 0.1702 2.3222 0.1400 NA 1.3716 2.5730 0.1103 1.5104 0.4003 0.9173
carnitine 1.0145 NA NA NA NA NA NA NA 0.5642 NA NA NA NA NA 1.4213
CDP 1.0425 0.4321 0.7967 0.4765 1.0555 0.0960 2.3031 0.0636 0.5261 0.6320 1.7920 0.0484 0.7992 1.9059 1.1784
CDP-ethanolamine 1.0115 4.3228 1.8132 1.1317 0.2225 0.8935 0.2859 0.7505 1.7917 1.7747 0.5004 0.0519 0.6978 1.2821 1.2070
citrate/isocitrate 0.3990 0.3139 0.2524 0.3846 NA 0.0001 NA 0.0003 13.7373 0.2742 NA 0.0001 0.4004 0.6484 0.7576
CMP 0.9779 1.6893 0.7951 2.3916 1.7790 0.1673 3.7649 0.3317 0.0247 0.9321 1.2182 0.1492 0.4932 1.2082 1.0042
CTP 0.6905 0.9383 0.7763 0.6239 2.2240 NA 3.0750 NA 0.0102 0.6997 1.8075 NA 0.6017 0.3113 1.0959
cyclic-AMP 0.9397 0.2058 0.6471 0.3911 1.3314 2.2412 1.0116 1.9945 0.4575 0.6692 1.3053 1.3848 0.7157 NA 1.0466
cytidine 1.0541 1.2365 1.8254 1.4023 0.5361 1.4107 0.6685 1.6567 0.0323 1.6664 0.5165 1.7592 0.9801 0.7906 0.6180
dAMP 1.1510 0.1888 0.1961 2.7285 0.5888 0.1167 1.0319 0.0831 0.0119 0.2783 1.9746 0.0711 0.9970 2.7443 1.0875
dATP 0.9682 0.1453 0.7225 0.4090 3.0121 0.0627 1.9462 0.0579 NA 1.1579 2.7467 0.0561 1.2851 NA 0.8814
dCDP 1.1325 0.3215 0.7803 1.2531 0.8538 0.5124 1.8488 0.4988 0.6628 0.7338 1.9713 0.3833 0.7046 2.2310 0.8211
dCMP 1.4754 0.0250 0.0356 0.1114 0.0511 0.0654 0.0752 0.0683 0.0010 0.0326 4.8974 0.0579 0.0211 0.0963 1.2081
dCTP 0.7832 0.6173 0.9441 1.3936 2.5027 NA 1.6710 NA 0.0197 1.0789 2.6219 NA 0.5464 0.9322 0.7927
deoxyinosine 0.8435 0.5227 0.9286 2.0274 NA NA NA NA 1.1626 0.7092 NA NA 1.0651 NA 1.0180
deoxyribose-phosphate 1.1037 5.8044 0.1066 0.4693 0.0797 2.0498 0.0570 1.6480 1.7019 0.1407 0.8690 2.0327 0.1795 0.3464 0.8036
D-gluconate 1.0683 0.6300 0.7292 0.6931 1.3201 1.4170 1.5740 1.5216 0.6719 0.5119 1.6671 1.4755 0.3972 0.4217 0.6921
dGMP/AMP 1.2914 0.1057 0.3209 0.1166 0.4964 2.8741 0.8286 3.0436 0.3778 0.3499 0.5644 3.0131 0.6392 1.2362 0.6578
dihydroorotate 1.0379 0.0196 0.9522 0.0079 0.5741 1.8055 0.0230 1.8959 0.4699 0.7770 3.2614 3.0203 0.8792 0.6602 0.1379
DLH 1.2983 0.9602 2.9657 0.1012 0.2256 0.6244 0.0731 0.6477 2.7769 1.8681 1.0954 0.8108 1.0982 0.4057 0.9913
D-sedoheptulose-1/7-phosphate 1.1446 0.2319 0.8769 0.9402 0.1824 2.0663 0.2399 2.1635 1.0880 0.9432 0.3483 2.4908 0.7506 0.6878 0.4545
dTDP 1.1675 0.4261 0.6916 3.9013 0.4777 0.7844 1.3881 0.6377 0.3613 0.4866 0.9662 0.4123 0.7778 1.5756 1.0581
dTMP 0.8330 0.3699 0.8987 16.4813 0.2732 0.2454 2.4626 0.3983 0.2906 0.4632 0.7020 0.0945 0.3697 1.1077 0.6289
dTTP 0.5777 1.0111 0.7727 5.8740 1.8152 0.1460 2.5544 0.1737 0.4078 0.6955 1.3282 0.0843 0.5327 0.2308 0.9846
dUMP 0.7698 NA 0.4679 1.5942 0.2541 NA 2.6393 NA 2.7077 0.1365 0.1325 NA 0.1900 NA 0.9923
dUTP 1.1749 NA 0.0194 0.1780 0.2151 0.2093 0.1644 0.1674 NA 0.0556 1.6202 0.2135 1.4089 2.9258 1.3862
FAD 1.1876 0.2930 0.6115 0.2515 0.8473 0.9099 0.9699 0.8727 0.9269 0.5881 1.4869 0.8872 1.0213 1.8323 0.9017
FMN 1.2011 0.3159 1.0436 1.0287 1.2695 0.0450 1.1616 0.0408 1.8233 1.2141 2.0735 0.0422 0.9928 1.9389 0.9685
fructose-1-6-bisphosphate 1.0496 0.7852 0.4717 0.3185 1.4232 0.9192 0.9625 0.7411 1.2116 0.5995 1.8544 0.6755 0.7378 1.0390 1.1172
fructose-6-phosphate/glucose-1-phosphate 0.9046 0.7197 1.5476 1.0395 NA NA NA NA 0.0881 1.8196 NA NA 1.8717 NA 0.7334
fumarate 1.3114 0.2618 0.2111 0.3456 1.0942 1.0626 0.5585 1.1609 0.1915 0.2303 2.2963 0.8929 0.2258 0.8903 1.0572
G3P/DHAP 1.0995 1.9013 0.3111 0.6202 0.0718 1.8248 NA 1.6610 0.0138 0.4882 1.0704 2.3932 0.3768 0.2060 0.5361
GDP 1.0504 0.2086 0.8470 0.1691 2.4835 0.0522 1.2815 0.0510 0.8043 0.7342 2.2907 0.0281 0.4332 2.3372 0.9838
glucose-6-phosphate 1.1269 NA NA NA 1.1504 0.0508 0.7229 0.0398 2.4868 NA 2.1866 0.0561 0.6186 0.7618 1.2905
glutathione disulfide 1.1068 0.3234 0.4492 0.5136 0.5692 1.0660 0.5033 0.9281 0.9905 0.5726 1.4373 0.9191 1.0745 1.7312 1.0482
glycerate 0.8281 7.5602 0.1988 0.1187 0.0307 2.0227 1.3047 1.8519 0.0038 0.1907 0.8177 1.9821 0.2116 0.5051 0.5064
GMP 1.2714 0.1756 0.7225 0.0518 0.5972 1.2402 0.6084 1.3766 0.9689 0.7768 1.2117 1.4495 0.8508 1.4450 0.7130
GTP 0.8156 0.2157 0.3409 0.1287 4.8688 0.0002 3.4202 0.0001 0.0073 0.1964 4.7136 0.0002 0.2200 0.3336 0.9435
guanine 1.0517 0.3533 1.2905 0.2507 1.0085 0.8781 0.9968 1.0667 1.4731 1.4454 2.1430 1.0897 0.7135 1.2548 0.7788
guanosine 1.0463 0.5528 3.5762 0.6792 0.1717 0.5860 0.1358 0.3464 2.6175 4.2575 0.6459 0.2426 1.7239 1.1385 0.9934
hypoxanthine 1.1077 0.7924 1.3050 1.1399 0.4216 0.9004 0.5302 0.9076 1.9516 1.2564 1.1214 1.1177 1.0005 1.4660 0.8648
IMP 1.2341 0.1985 0.3449 0.4795 0.4016 1.8828 0.3215 2.1521 1.0519 0.5211 1.2893 1.9281 0.4497 0.8344 0.5361
indole 1.0782 0.2193 0.6829 0.5978 0.2204 2.2727 0.2365 2.1773 0.9326 0.4347 1.0369 2.3446 0.4249 NA 0.5217
inosine 1.1030 1.9109 2.3279 2.2352 0.2698 0.3361 0.2799 0.4113 3.1907 2.2485 1.4124 0.3585 1.0066 0.4584 1.0705
lactate 0.9828 2.3412 1.0744 0.5703 0.7620 0.8944 0.8679 0.8094 0.6464 1.0587 1.4161 0.9004 0.7707 1.6041 1.0066
LD 1.2629 0.3790 0.8837 0.4444 0.3298 2.4667 0.1141 2.5666 1.3471 0.8332 0.5378 2.9196 0.5339 0.6164 0.4780
malate 1.3165 0.6130 0.6817 1.1194 0.8993 1.1186 0.5307 1.0381 0.7783 0.6963 1.6438 0.6348 0.4172 0.8663 1.0112
myo-inositol 0.9438 2.3710 0.7237 0.3535 1.2122 1.0682 1.3818 0.8606 0.1767 0.7703 1.3814 1.0521 0.4562 1.8141 0.9393
N-acetyl-glucosamine-1/6-phosphate 1.1743 2.4231 0.9576 0.4679 0.9902 1.3162 0.5071 1.4774 1.3631 0.6372 1.0556 1.6729 0.6279 0.3979 0.7680
N-acetyl-glutamate 1.1640 0.3551 0.8970 0.5782 0.4463 1.5219 0.3215 1.7964 1.3426 0.7199 1.3042 1.6704 0.5530 0.6231 0.7535
N-acetyl-glutamine 0.7250 0.5290 0.2160 0.2037 1.2582 0.7829 0.9500 0.9312 1.1653 0.1756 1.6078 0.8386 1.9986 3.3520 0.7951
N-Acetyl-L-alanine 1.0312 1.0841 1.7578 0.7541 0.9065 0.9574 0.4427 1.1537 0.9362 1.2626 2.0255 0.9618 0.6550 0.6930 0.9585
N-acetyl-L-ornithine 1.2572 1.2767 2.0547 0.6083 0.4161 0.5179 0.2220 0.4932 2.4088 1.6820 1.3891 0.6958 1.0422 1.0351 0.9790
NAD+ 1.1993 0.1910 0.4085 0.3386 0.0959 0.7181 0.1210 0.6424 0.9381 0.4155 1.1304 0.3837 2.0558 2.8918 1.0580
NADH 1.0923 0.2500 0.6033 0.9180 0.3929 2.4992 0.3857 2.4762 0.5871 0.5373 0.8527 1.3553 0.3458 0.2514 0.7540
NADP+ 1.2284 0.4444 0.7194 0.6633 0.5414 1.2496 0.7264 1.3012 1.1551 0.7415 1.1774 1.3375 0.7104 1.3862 0.7550
NADPH 1.1131 0.5687 1.1240 1.8295 0.9261 0.9434 0.9746 0.9685 2.1918 1.0534 1.1668 0.9458 0.6878 0.9804 0.8415
N-carbamoyl-L-aspartate 1.1774 0.0136 0.6436 0.0203 0.4893 1.9346 0.0150 2.1166 1.2162 0.6484 1.9199 2.7922 0.3711 1.2866 0.2219
nicotinate 1.1511 0.2770 0.8622 0.5399 0.5095 1.4600 0.4827 1.5062 0.5806 0.8082 1.4119 1.6451 0.6069 1.2911 0.7477
Octoluse 8/1-phosphate 1.1124 1.9884 1.1886 1.4916 0.1225 1.0681 0.1971 1.0970 1.6360 1.7294 0.7226 1.2240 0.9930 0.5966 0.7460
Octoluse Bisphosphate 1.0797 0.8510 0.5529 0.1966 1.8072 0.7404 1.2222 0.6259 1.1802 0.6553 1.7064 0.4816 1.0591 1.1442 1.0336
ornithine 1.0054 0.5399 0.3181 0.2678 0.0823 0.0164 0.1251 0.0111 NA 0.3787 0.4779 0.0180 2.8189 3.1084 1.0453
orotate 1.3388 0.0748 0.4436 0.0795 1.5130 1.6728 0.2562 1.8843 0.2401 0.8566 2.4928 1.2499 0.2884 0.5156 0.5216
PD 1.2331 1.5840 0.8265 0.5852 0.8460 0.5607 0.4592 0.5903 1.6687 1.1378 2.1031 0.7081 0.9564 1.1250 0.9201
PE 1.2560 1.7619 1.3589 0.4233 0.7802 0.4937 0.4006 0.5166 1.7804 1.3952 2.0233 0.6794 0.9174 1.0855 0.9149
PEE 1.2770 0.5666 1.0645 0.2278 0.5257 1.2518 0.7182 1.0790 1.1867 0.7328 1.2857 1.3050 0.8028 1.1449 0.7736
PEEK 1.2958 0.7569 1.9787 0.0555 0.7166 0.7412 0.8498 0.6690 2.3230 1.4400 1.4260 0.8434 0.9617 0.5593 0.8584
phenylpyruvate 0.6269 0.3413 0.4493 0.5989 NA 2.1843 0.6094 3.6804 0.0062 0.4699 NA 4.6082 0.6703 NA 0.7154
phosphoenolpyruvate 1.1810 0.8754 0.2052 0.2353 0.2782 1.8212 0.4664 1.8062 0.5780 0.2712 1.0629 1.9217 0.6724 1.0042 0.6869
p-hydroxybenzoate 1.2155 NA 1.2633 0.6341 1.0748 0.8311 1.4998 0.5326 1.5049 0.8826 1.0814 0.7667 1.0379 NA 0.7572
PRPP 1.3557 NA 1.6391 0.1193 NA 0.7426 NA 0.1402 NA 1.3178 NA 0.2499 1.1969 NA 1.4414
PVNF 1.3400 0.3063 0.9633 0.0329 0.5419 1.2807 0.0813 1.1311 1.3743 0.6763 1.2503 1.3081 0.8378 1.0802 0.8478
Pyroglutamic acid 1.0255 0.7543 1.0263 1.1212 0.2856 1.9018 0.3425 1.3912 1.1980 0.9616 1.1047 1.4553 0.6436 0.7050 0.8733
Pyrophosphate 0.6787 0.1293 NA NA 1.6251 NA 1.0397 NA NA NA 1.4461 NA NA NA 1.2012
pyruvate 0.7637 8.4935 0.6114 0.1921 0.4617 0.8431 0.6652 0.9000 0.3728 0.5829 1.3384 0.9571 0.6856 1.1746 0.9917
ribose-phosphate 1.1489 0.2867 0.4812 0.6520 0.0210 2.6361 0.0393 2.8109 0.1257 0.7682 0.0253 2.9851 0.8352 0.5025 0.3588
S-adenosyl-L-homoCysteine 1.0163 0.4776 0.6600 0.5297 0.6124 1.5737 0.6790 1.9700 0.7136 0.6912 1.2189 1.3027 0.6738 0.6582 0.8955
sarcosine/alanine 0.9573 1.9630 1.7215 0.3648 0.6740 0.1696 0.7963 0.2634 0.1067 1.4364 1.8908 0.1822 1.2716 2.3153 1.1427
SD 1.1662 1.8747 2.6449 1.2996 0.7619 0.3671 0.3241 0.3747 2.7782 2.3253 1.3993 0.4836 0.9524 0.5376 0.9700
Sedoheptoluse bisphosphate 0.9455 0.7296 0.4938 0.3366 2.2944 0.3531 1.5739 0.3958 1.0029 0.5785 1.8458 0.1992 0.5506 0.5896 1.2274
S-methyl-5--thioadenosine 1.1991 0.4220 0.8874 0.4810 0.7677 1.0320 1.0142 1.0210 1.2153 0.6916 1.7631 1.0779 0.6943 1.2249 0.8426
sn-glycerol-3-phosphate 1.1689 2.2909 1.5612 2.9429 0.3812 1.0504 0.2762 1.1303 1.6360 1.7993 0.7185 0.9434 0.7468 0.5635 0.7655
succinate/methylmalonic acid 1.0431 0.6022 0.5665 1.1958 0.5435 1.1283 0.4167 1.1177 0.3908 0.6618 1.2124 1.6307 0.7457 1.5498 0.9816
thymidine 0.7058 NA NA NA 1.6417 0.1539 1.8196 0.0842 NA NA 1.8664 0.1243 0.3338 0.2514 1.4294
thymine 0.8636 NA NA NA NA NA NA NA 1.1352 NA NA NA NA NA 1.0012
UDP 1.3261 0.4028 0.5761 0.4150 0.8502 0.5771 1.6157 0.5254 0.3399 0.5504 1.2408 0.3413 0.6365 1.9784 1.1380
UDP-D-glucose 1.2016 0.4777 0.7176 0.7413 0.4124 1.3205 0.5680 1.3334 1.0762 0.7237 1.1871 1.4772 0.8184 1.2348 0.7629
UDP-D-glucuronate 1.0755 0.9844 1.0643 1.0827 1.3296 0.4160 1.6690 0.3454 2.0235 1.0487 2.3724 0.2273 0.7029 1.6870 1.0765
UDP-N-acetyl-glucosamine 1.1441 0.5164 0.7232 0.7849 0.4965 1.1781 0.7033 1.2715 0.9183 0.7170 1.0860 1.3329 0.8952 1.3072 0.8670
UMP 1.3093 0.4134 0.3760 0.3959 0.6648 1.9810 0.8188 1.9225 0.0108 0.4907 0.8543 1.6643 0.4370 0.7545 0.8254
uridine 0.9268 0.5959 0.9965 0.7057 0.3413 0.0810 2.9845 0.6552 1.7077 1.2951 1.3943 0.2215 0.6709 1.1687 1.1726
UTP 0.6997 1.0615 1.0023 0.9665 3.4463 0.2075 1.9279 0.2267 0.0095 1.1429 2.4311 0.0847 0.3684 0.4410 1.2128
VD 1.1950 0.5927 0.5012 0.2227 0.2068 1.5234 0.0835 1.2976 0.5295 0.5666 1.7274 1.2203 0.5802 1.6394 0.9330
xanthine 0.9574 0.1277 0.4666 0.8232 0.4964 3.6051 0.9138 0.9465 1.1046 0.7179 1.0621 1.4494 0.5411 0.7257 0.6551
xanthosine 1.0713 2.1157 1.5537 0.6612 0.8036 1.1407 0.3041 1.4580 0.0790 1.0970 1.4288 1.5734 0.6656 0.4886 0.8314
xanthosine-5-phosphate 1.3671 0.0678 0.1578 0.7125 0.3280 2.4500 0.5083 2.7965 0.2506 0.1109 0.4476 2.0231 0.4173 0.6806 0.3338
Run Hierarchial cluster analysis on this study | Run Heatmap cluster analysis on this study

Factors:

F1Drug:Atovaquone | Treatment conc.:10 nM
F2Drug:MMV011772 | Treatment conc.:6040 nM
F3Drug:MMV1010248 | Treatment conc.:18795 nM
F4Drug:MMV1068987 | Treatment conc.:7931.5 nM
F5Drug:MMV1319550 | Treatment conc.:9680 nM
F6Drug:MMV1427995 | Treatment conc.:1389 nM
F7Drug:MMV1431916 | Treatment conc.:6320 nM
F8Drug:MMV1432165 | Treatment conc.:1070 nM
F9Drug:MMV1432711 | Treatment conc.:860 nM
F10Drug:MMV1449124 | Treatment conc.:482.6 nM
F11Drug:MMV1451822 | Treatment conc.:560 nM
F12Drug:MMV1454442 | Treatment conc.:1730 nM
F13Drug:MMV1490397 | Treatment conc.:1250 nM
F14Drug:MMV1490405 | Treatment conc.:1130 nM
F15Drug:None (Control) | Treatment conc.:N/A
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