| A | B | C | D | E | F | G | H | I | J | K | L | M | N | O | P | Q | R | S | T | U | V | W | X | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1 | row ID | Molecule_L | Molecule_R | ID_L | ID_R | Fragment_L | Fragment_R | IC50 (nM)_L | IC50 (nM)_R | Difference (IC50 (nM)) | absDiff(IC50)nM | pIC50_L | pIC50_R | absoluteDifference(pIC50) | MCS Distance | Trans_Atom_Count | Tag1 | Tag2 | Tag3 | Sum | ||||
2 | Row 7659 | O=c1ccoc2ccccc12 | O=C(O)c1coc2ccccc2c1=O | IC50MAOB934 | IC50MAOB3 | *[H] | [*]C(=O)O | 54900 | 0.048 | -54899.952 | 54899.952 | 4.26 | 10.319 | 6.058 | 0.12 | 5 | 1 | 0 | 1 | 2 | ||||
3 | Row 4984 | O=Cc1coc2ccccc2c1=O | O=C(O)c1coc2ccccc2c1=O | IC50MAOB827 | IC50MAOB3 | *[H] | [*]O | 23500 | 0.048 | -23499.952 | 23499.952 | 4.629 | 10.319 | 5.69 | 0.037 | 3 | 1 | 0 | 1 | 2 | ||||
4 | Row 10650 | COc1cc(OC)cc(-c2cc3cc(C)ccc3oc2=O)c1 | COc1cc(OC)c(Br)c(-c2cc3cc(C)ccc3oc2=O)c1 | IC50MAOB1108 | IC50MAOB932 | *[H] | [*]Br | 8.98 | 54030 | 54021.02 | 54021.02 | 8.047 | 4.267 | 3.779 | 0.0222 | 3 | 0 | 1 | 1 | 2 | ||||
5 | Row 9135 | CC(=O)c1cc2ccccc2oc1=O | NNC(=O)c1cc2ccccc2oc1=O | IC50MAOB737 | IC50MAOB49 | [*]C | [*]NN | 14450 | 3.22 | -14446.78 | 14446.78 | 4.84 | 8.492 | 3.652 | 0.1034 | 5 | 1 | 0 | 1 | 2 | ||||
6 | Row 1148 | COc1ccc2oc(=O)c(-c3ccc(C)cc3)cc2c1 | CC(=O)COc1ccc2oc(=O)c(-c3ccc(C)cc3)cc2c1 | IC50MAOB26 | IC50MAOB492 | *[H] | [*]C(C)=O | 1.52 | 5520 | 5518.48 | 5518.48 | 8.818 | 5.258 | 3.56 | 0.0698 | 5 | 0 | 1 | 1 | 2 | ||||
7 | Row 8319 | Fc1ccc(-c2csc(NN=C3CCCCC3)n2)cc1 | COc1ccc(-c2csc(NN=C3CCCCC3)n2)cc1 | IC50MAOB560 | IC50MAOB706 | [*]F | [*]OC | 4 | 11956 | 11952 | 11952 | 8.398 | 4.922 | 3.476 | 0.0732 | 5 | 0 | 1 | 1 | 2 | ||||
8 | Row 8027 | COc1ccc(-c2cc3cc(C)ccc3oc2=O)cc1 | COc1ccc(-c2c(O)c3cc(C)ccc3oc2=O)cc1 | IC50MAOB1135 | IC50MAOB870 | *[H] | [*]O | 13.05 | 32040 | 32026.95 | 32026.95 | 7.884 | 4.494 | 3.39 | 0.0244 | 3 | 0 | 1 | 1 | 2 | Activity cliffs are observed in the highlighted compounds (if |pIC50 difference| threshold >=1) | |||
9 | Row 4400 | Fc1ccc(-c2csc(NN=C3CCCCCC3)n2)cc1 | COc1ccc(-c2csc(NN=C3CCCCCC3)n2)cc1 | IC50MAOB561 | IC50MAOB482 | [*]F | [*]OC | 4 | 5025 | 5021 | 5021 | 8.398 | 5.299 | 3.099 | 0.0698 | 5 | 0 | 1 | 1 | 2 | 1) Large difference in pIC50 values (see absolute DifferencepIC50 column | |||
10 | Row 8314 | Cc1ccc(-c2csc(NN=C3CCCCC3)n2)cc1 | Fc1ccc(-c2csc(NN=C3CCCCC3)n2)cc1 | IC50MAOB442 | IC50MAOB560 | [*]C | [*]F | 3689 | 4 | -3685 | 3685 | 5.433 | 8.398 | 2.965 | 0.05 | 4 | 1 | 0 | 1 | 2 | 2) Very small structural change ( i.e. Trans_Atom_Count <=5) | |||
11 | Row 3056 | COc1cc(OC)cc(-c2cc3cc(C)ccc3oc2=O)c1 | COc1cc(OC)cc(-c2cc3cc(C)cc(Br)c3oc2=O)c1 | IC50MAOB1108 | IC50MAOB529 | *[H] | [*]Br | 8.98 | 7120 | 7111.02 | 7111.02 | 8.047 | 5.148 | 2.899 | 0.0222 | 3 | 0 | 1 | 1 | 2 | Difference in structure can be clearly observed in 'fragment' columns | |||
12 | Row 5887 | COc1cccc(-c2csc(/N=N/Cc3cccnc3)n2)c1 | COc1cccc(-c2csc(/N=N/[C@@H](C)c3cccnc3)n2)c1 | IC50MAOB410 | IC50MAOB557 | *[H] | [*]C | 2910 | 3.81 | -2906.19 | 2906.19 | 5.536 | 8.419 | 2.883 | 0.0222 | 3 | 1 | 0 | 1 | 2 | ||||
13 | Row 9301 | CC1CCC(=NNc2nc(-c3ccc(F)cc3)cs2)CC1 | COc1ccc(-c2csc(NN=C3CCC(C)CC3)n2)cc1 | IC50MAOB1328 | IC50MAOB867 | [*]F | [*]OC | 43 | 31197 | 31154 | 31154 | 7.367 | 4.506 | 2.861 | 0.0698 | 5 | 0 | 1 | 1 | 2 | Tag1 | Value is equal to 1 if the pIC50 of first compound is in Inactive region | Threshold set (pIC50) | Active>=6 |
14 | Row 6974 | NC[C@H]1C[C@@H]1c1ccccc1 | N[C@H]1C[C@@H]1c1ccccc1 | IC50MAOB1310 | IC50MAOB788 | [*]CN | [*]N | 33 | 19000 | 18967 | 18967 | 7.481 | 4.721 | 2.76 | 0.1429 | 5 | 0 | 1 | 1 | 2 | and the pIC50 value of other compound is in active region; otherwise the value =0 | for active and inactive | Inactive <6 | |
15 | Row 8031 | O=C(O)c1cc2ccc(OC3CCCCCC3)cc2oc1=O | CCOC(=O)c1cc2ccc(OC3CCCCCC3)cc2oc1=O | IC50MAOB628 | IC50MAOB1264 | *[H] | [*]CC | 8620 | 21.47 | -8598.53 | 8598.53 | 5.064 | 7.668 | 2.604 | 0.0435 | 4 | 1 | 0 | 1 | 2 | ||||
16 | Row 7116 | O=c1oc2c(O)cc(Br)cc2cc1-c1ccccc1 | COc1cc(Br)cc2cc(-c3ccccc3)c(=O)oc12 | IC50MAOB866 | IC50MAOB1401 | *[H] | [*]C | 30910 | 83.48 | -30826.52 | 30826.52 | 4.51 | 7.078 | 2.569 | 0.0256 | 3 | 1 | 0 | 1 | 2 | Tag2 | Similar to Tag1, but opposite condition | ||
17 | Row 9556 | O=c1oc2c(O)cc(Br)cc2cc1-c1ccccc1 | COc1cc(Br)cc2cc(-c3ccccc3)c(=O)oc12 | IC50MAOB866 | IC50MAOB1401 | [*]O | [*]OC | 30910 | 83.48 | -30826.52 | 30826.52 | 4.51 | 7.078 | 2.569 | 0.0769 | 5 | 1 | 0 | 1 | 2 | ||||
18 | Row 7865 | O=C(O)c1cc2ccccc2cc1O | CCOC(=O)c1cc2ccccc2cc1O | IC50MAOB1219 | IC50MAOB481 | *[H] | [*]CC | 17 | 5012 | 4995 | 4995 | 7.77 | 5.3 | 2.47 | 0.0667 | 4 | 0 | 1 | 1 | 2 | Tag3 | If Trans_Atom_Count (Structural difference in terms of atom count)<=5, the value is 1 | ||
19 | Row 648 | COc1ccc(-c2cc3cc(C)ccc3oc2=O)cc1 | COc1ccc(-c2cc3cc(C)cc(Br)c3oc2=O)cc1 | IC50MAOB1135 | IC50MAOB426 | *[H] | [*]Br | 13.05 | 3230 | 3216.95 | 3216.95 | 7.884 | 5.491 | 2.394 | 0.0244 | 3 | 0 | 1 | 1 | 2 | If Trans_Atom_Count >5, the value is 0 | |||
20 | Row 4596 | O=c1oc2ccccc2cc1-c1ccsc1 | COc1ccc2cc(-c3ccsc3)c(=O)oc2c1 | IC50MAOB729 | IC50MAOB1349 | *[H] | [*]OC | 13300 | 56 | -13244 | 13244 | 4.876 | 7.252 | 2.376 | 0.0588 | 4 | 1 | 0 | 1 | 2 | ||||
21 | Row 8953 | C[C@H](/N=N/c1nc(-c2ccc(C#N)cc2)cs1)c1cccs1 | C[C@H](/N=N/c1nc(-c2ccc(F)cc2)cs1)c1cccs1 | IC50MAOB421 | IC50MAOB1211 | [*]C#N | [*]F | 3110 | 15.49 | -3094.51 | 3094.51 | 5.507 | 7.81 | 2.303 | 0.0698 | 5 | 1 | 0 | 1 | 2 | Sum | Tag1+Tag2+Tag3 | ||
22 | Row 4399 | c1ccc(-c2csc(NN=C3CCCCCC3)n2)cc1 | COc1ccc(-c2csc(NN=C3CCCCCC3)n2)cc1 | IC50MAOB1282 | IC50MAOB482 | *[H] | [*]OC | 27 | 5025 | 4998 | 4998 | 7.569 | 5.299 | 2.27 | 0.0476 | 4 | 0 | 1 | 1 | 2 | ||||
23 | Row 8026 | c1ccc(/N=N/c2ccccc2)cc1 | CN(C)c1ccc(/N=N/c2ccccc2)cc1 | IC50MAOB394 | IC50MAOB1145 | *[H] | [*]N(C)C | 2660 | 14.6 | -2645.4 | 2645.4 | 5.575 | 7.836 | 2.261 | 0.0968 | 5 | 1 | 0 | 1 | 2 | For quick analysis | The sheet is sorted in descending order based on the 'sum' column | ||
24 | Row 11115 | Cc1ccc(-c2csc(N/N=C3/CCC[C@@H](C)C3)n2)cc1 | C[C@@H]1CCC/C(=N/Nc2nc(-c3ccc(Cl)cc3)cs2)C1 | IC50MAOB1464 | IC50MAOB815 | [*]C | [*]Cl | 150 | 21900 | 21750 | 21750 | 6.824 | 4.66 | 2.164 | 0.0476 | 4 | 0 | 1 | 1 | 2 | ||||
25 | Row 10665 | Cc1ccc(/C=C/C(=O)CC(=O)c2ccccc2O)cc1 | O=C(/C=C/c1ccc(O)cc1)CC(=O)c1ccccc1O | IC50MAOB448 | IC50MAOB1276 | [*]C | [*]O | 3770 | 26 | -3744 | 3744 | 5.424 | 7.585 | 2.161 | 0.0476 | 4 | 1 | 0 | 1 | 2 | ||||
26 | Row 9186 | Clc1ccc(-c2csc(NN=C3CCCCC3)n2)c(Cl)c1 | C[C@@H]1CCCC/C1=N/Nc1nc(-c2ccc(Cl)cc2Cl)cs1 | IC50MAOB60 | IC50MAOB846 | *[H] | [*]C | 202 | 26810 | 26608 | 26608 | 6.695 | 4.572 | 2.123 | 0.0233 | 3 | 0 | 1 | 1 | 2 | ||||
27 | Row 9300 | Cc1ccc(-c2csc(NN=C3CCC(C)CC3)n2)cc1 | CC1CCC(=NNc2nc(-c3ccc(F)cc3)cs2)CC1 | IC50MAOB491 | IC50MAOB1328 | [*]C | [*]F | 5477 | 43 | -5434 | 5434 | 5.261 | 7.367 | 2.105 | 0.0476 | 4 | 1 | 0 | 1 | 2 | ||||
28 | Row 7798 | CC(=O)c1cc2cc(Cl)ccc2oc1=O | CC(=O)c1cc2cc(Cl)cc(Br)c2oc1=O | IC50MAOB763 | IC50MAOB1456 | *[H] | [*]Br | 17720 | 140 | -17580 | 17580 | 4.752 | 6.854 | 2.102 | 0.0323 | 3 | 1 | 0 | 1 | 2 | ||||
29 | Row 9296 | CC1CCC(=NNc2nc(-c3ccccc3)cs2)CC1 | COc1ccc(-c2csc(NN=C3CCC(C)CC3)n2)cc1 | IC50MAOB94 | IC50MAOB867 | *[H] | [*]OC | 259 | 31197 | 30938 | 30938 | 6.587 | 4.506 | 2.081 | 0.0476 | 4 | 0 | 1 | 1 | 2 | ||||
30 | Row 7114 | C=C(CNN)c1ccccc1 | NNC/C(=C/F)c1ccccc1 | IC50MAOB979 | IC50MAOB209 | *[H] | [*]F | 71000 | 650 | -70350 | 70350 | 4.149 | 6.187 | 2.038 | 0.0435 | 3 | 1 | 0 | 1 | 2 | ||||
31 | Row 5771 | Clc1ccc(-c2csc(NN=C3CCCCC3)n2)cc1 | C[C@@H]1CCC/C(=N/Nc2nc(-c3ccc(Cl)cc3)cs2)C1 | IC50MAOB68 | IC50MAOB815 | *[H] | [*]C | 211 | 21900 | 21689 | 21689 | 6.676 | 4.66 | 2.016 | 0.0244 | 3 | 0 | 1 | 1 | 2 | ||||
32 | Row 8309 | c1ccc(-c2csc(NN=C3CCCCC3)n2)cc1 | COc1ccc(-c2csc(NN=C3CCCCC3)n2)cc1 | IC50MAOB1433 | IC50MAOB706 | *[H] | [*]OC | 116 | 11956 | 11840 | 11840 | 6.936 | 4.922 | 2.013 | 0.05 | 4 | 0 | 1 | 1 | 2 | ||||
33 | Row 5680 | Fc1ccc(-c2csc(/N=N/Cc3cccc4ccccc34)n2)cc1 | Fc1ccc(-c2csc(/N=N/Cc3cccc4ccccc34)n2)c(F)c1 | IC50MAOB713 | IC50MAOB1454 | *[H] | [*]F | 12820 | 137.6 | -12682.4 | 12682.4 | 4.892 | 6.861 | 1.969 | 0.0196 | 3 | 1 | 0 | 1 | 2 | ||||
34 | Row 9308 | Cc1ccc(-c2csc(NN=C3CCC(C)CC3)n2)cc1 | CC1CCC(=NNc2nc(-c3ccc(C#N)cc3)cs2)CC1 | IC50MAOB491 | IC50MAOB1359 | [*]C | [*]C#N | 5477 | 61 | -5416 | 5416 | 5.261 | 7.215 | 1.953 | 0.0698 | 5 | 1 | 0 | 1 | 2 | ||||
35 | Row 11050 | CN1C(=N)NC(=O)/C1=C\c1c[nH]c2cc(Br)ccc12 | CN1C(=N)N(C)/C(=C/c2c[nH]c3cc(Br)ccc23)C1=O | IC50MAOB884 | IC50MAOB147 | *[H] | [*]C | 35667 | 447 | -35220 | 35220 | 4.448 | 6.35 | 1.902 | 0.0256 | 3 | 1 | 0 | 1 | 2 | ||||
36 | Row 9877 | CC(=O)COc1ccc2c3c(c(=O)oc2c1C)CCC3 | COc1c(OCC(C)=O)ccc2c3c(c(=O)oc12)CCC3 | IC50MAOB1483 | IC50MAOB717 | [*]C | [*]OC | 165 | 12980 | 12815 | 12815 | 6.783 | 4.887 | 1.896 | 0.0732 | 5 | 0 | 1 | 1 | 2 | ||||
37 | Row 11009 | C#CCNCc1ccnc2c(O)cccc12 | C#CCN(C)Cc1ccnc2c(O)cccc12 | IC50MAOB457 | IC50MAOB1352 | *[H] | [*]C | 4240 | 57 | -4183 | 4183 | 5.373 | 7.244 | 1.871 | 0.0303 | 3 | 1 | 0 | 1 | 2 | ||||
38 | Row 8312 | Cc1ccc(-c2csc(NN=C3CCCCC3)n2)cc1 | N#Cc1ccc(-c2csc(NN=C3CCCCC3)n2)cc1 | IC50MAOB442 | IC50MAOB1343 | [*]C | [*]C#N | 3689 | 53 | -3636 | 3636 | 5.433 | 7.276 | 1.843 | 0.0732 | 5 | 1 | 0 | 1 | 2 | ||||
39 | Row 11124 | Cc1ccc(-c2csc(N/N=C3/CCC[C@@H](C)C3)n2)cc1 | C[C@@H]1CCC/C(=N/Nc2nc(-c3ccc(Cl)cc3)cs2)C1 | IC50MAOB1464 | IC50MAOB640 | [*]C | [*]Cl | 150 | 9550 | 9400 | 9400 | 6.824 | 5.02 | 1.804 | 0.0476 | 4 | 0 | 1 | 1 | 2 | ||||
40 | Row 4651 | Clc1ccc(-c2csc(NN=C3CCCCC3)n2)cc1 | C[C@@H]1CCCC/C1=N/Nc1nc(-c2ccc(Cl)cc2)cs1 | IC50MAOB68 | IC50MAOB726 | *[H] | [*]C | 211 | 13120 | 12909 | 12909 | 6.676 | 4.882 | 1.794 | 0.0244 | 3 | 0 | 1 | 1 | 2 | ||||
41 | Row 4247 | N#Cc1ccc(-c2csc(/N=N/Cc3ccncc3)n2)cc1 | Fc1ccc(-c2csc(/N=N/Cc3ccncc3)n2)cc1 | IC50MAOB520 | IC50MAOB1427 | [*]C#N | [*]F | 6750 | 112.36 | -6637.64 | 6637.64 | 5.171 | 6.949 | 1.779 | 0.0698 | 5 | 1 | 0 | 1 | 2 | ||||
42 | Row 8323 | O=c1oc2ccccc2cc1-c1ccsc1 | COc1ccc2oc(=O)c(-c3ccsc3)cc2c1 | IC50MAOB729 | IC50MAOB82 | *[H] | [*]OC | 13300 | 234 | -13066 | 13066 | 4.876 | 6.631 | 1.755 | 0.0588 | 4 | 1 | 0 | 1 | 2 | ||||
43 | Row 8320 | Clc1ccc(-c2csc(NN=C3CCCCC3)n2)cc1 | COc1ccc(-c2csc(NN=C3CCCCC3)n2)cc1 | IC50MAOB68 | IC50MAOB706 | [*]Cl | [*]OC | 211 | 11956 | 11745 | 11745 | 6.676 | 4.922 | 1.753 | 0.0732 | 5 | 0 | 1 | 1 | 2 | ||||
44 | Row 4622 | Fc1ccc(-c2csc(/N=N/Cc3ccccc3)n2)cc1 | Cc1ccc(C/N=N/c2nc(-c3ccc(F)cc3)cs2)cc1 | IC50MAOB238 | IC50MAOB909 | *[H] | [*]C | 790 | 44740 | 43950 | 43950 | 6.102 | 4.349 | 1.753 | 0.0233 | 3 | 0 | 1 | 1 | 2 | ||||
45 | Row 9303 | CC1CCC(=NNc2nc(-c3ccc(Cl)cc3)cs2)CC1 | CC1CCC(=NNc2nc(-c3ccc(F)cc3)cs2)CC1 | IC50MAOB384 | IC50MAOB1328 | [*]Cl | [*]F | 2411 | 43 | -2368 | 2368 | 5.618 | 7.367 | 1.749 | 0.0476 | 4 | 1 | 0 | 1 | 2 | ||||
46 | Row 5085 | O=C1NC(=S)N/C1=C\c1c[nH]c2ccccc12 | O=C1NC(=S)N/C1=C\c1c[nH]c2cccc(Br)c12 | IC50MAOB832 | IC50MAOB150 | *[H] | [*]Br | 24333 | 450 | -23883 | 23883 | 4.614 | 6.347 | 1.733 | 0.0286 | 3 | 1 | 0 | 1 | 2 | ||||
47 | Row 11110 | C[C@@H]1CCC/C(=N/Nc2nc(-c3ccc(Cl)cc3)cs2)C1 | C[C@@H]1CCC/C(=N/Nc2nc(-c3ccc(F)cc3)cs2)C1 | IC50MAOB815 | IC50MAOB141 | [*]Cl | [*]F | 21900 | 410 | -21490 | 21490 | 4.66 | 6.387 | 1.728 | 0.0476 | 4 | 1 | 0 | 1 | 2 | ||||
48 | Row 11148 | Clc1ccc(-c2csc(NN=C3CCCCC3)n2)c(Cl)c1 | C[C@H]1CCC/C(=N\Nc2nc(-c3ccc(Cl)cc3Cl)cs2)C1 | IC50MAOB60 | IC50MAOB644 | *[H] | [*]C | 202 | 9650 | 9448 | 9448 | 6.695 | 5.015 | 1.679 | 0.0233 | 3 | 0 | 1 | 1 | 2 | ||||
49 | Row 11367 | Clc1ccc(-c2csc(NN=C3CCCCC3)n2)c(Cl)c1 | CC1CCC(=NNc2nc(-c3ccc(Cl)cc3Cl)cs2)CC1 | IC50MAOB60 | IC50MAOB641 | *[H] | [*]C | 202 | 9550 | 9348 | 9348 | 6.695 | 5.02 | 1.675 | 0.0233 | 3 | 0 | 1 | 1 | 2 | ||||
50 | Row 4625 | O=C1NC(=O)c2cc(Oc3ccccc3)ccc21 | O=C1NC(=O)c2cc(Oc3ccc(Br)cc3)ccc21 | IC50MAOB387 | IC50MAOB1346 | *[H] | [*]Br | 2490 | 55 | -2435 | 2435 | 5.604 | 7.26 | 1.656 | 0.027 | 3 | 1 | 0 | 1 | 2 | ||||
51 | Row 5772 | Clc1ccc(-c2csc(NN=C3CCCCC3)n2)cc1 | C[C@@H]1CCC/C(=N/Nc2nc(-c3ccc(Cl)cc3)cs2)C1 | IC50MAOB68 | IC50MAOB640 | *[H] | [*]C | 211 | 9550 | 9339 | 9339 | 6.676 | 5.02 | 1.656 | 0.0244 | 3 | 0 | 1 | 1 | 2 | ||||
52 | Row 3 | COc1ccc2c(c1)O[C@@H](c1ccc(F)cc1)CC2=O | COc1ccc([C@H]2CC(=O)c3ccc(OC)cc3O2)cc1 | IC50MAOB1475 | IC50MAOB531 | [*]F | [*]OC | 160 | 7180 | 7020 | 7020 | 6.796 | 5.144 | 1.652 | 0.0732 | 5 | 0 | 1 | 1 | 2 | ||||
53 | Row 6265 | C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3ccccc23)N1C | C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3cc(Br)ccc23)N1C | IC50MAOB634 | IC50MAOB63 | *[H] | [*]Br | 9017 | 207 | -8810 | 8810 | 5.045 | 6.684 | 1.639 | 0.0244 | 3 | 1 | 0 | 1 | 2 | ||||
54 | Row 879 | O=c1oc2ccccc2cc1-c1c[nH]c2ccccc12 | COc1ccc2cc(-c3c[nH]c4ccccc34)c(=O)oc2c1 | IC50MAOB356 | IC50MAOB1333 | *[H] | [*]OC | 1920 | 46 | -1874 | 1874 | 5.717 | 7.337 | 1.621 | 0.0476 | 4 | 1 | 0 | 1 | 2 | ||||
55 | Row 8174 | COc1cccc(-c2csc(NN=C3CCCC3)n2)c1 | COc1cccc(-c2csc(N/N=C3\CCC[C@@H]3C)n2)c1 | IC50MAOB291 | IC50MAOB1280 | *[H] | [*]C | 1060 | 26.64 | -1033.36 | 1033.36 | 5.975 | 7.574 | 1.6 | 0.0244 | 3 | 1 | 0 | 1 | 2 | ||||
56 | Row 9314 | CC1CCC(=NNc2nc(-c3ccc(C#N)cc3)cs2)CC1 | CC1CCC(=NNc2nc(-c3ccc(Cl)cc3)cs2)CC1 | IC50MAOB1359 | IC50MAOB384 | [*]C#N | [*]Cl | 61 | 2411 | 2350 | 2350 | 7.215 | 5.618 | 1.597 | 0.0698 | 5 | 0 | 1 | 1 | 2 | ||||
57 | Row 684 | Cn1c(=O)c2c(nc(COc3ccccc3)n2C)n(C)c1=O | Cn1c(=O)c2c(nc(COc3cccc(Br)c3)n2C)n(C)c1=O | IC50MAOB499 | IC50MAOB1463 | *[H] | [*]Br | 5780 | 148 | -5632 | 5632 | 5.238 | 6.83 | 1.592 | 0.0222 | 3 | 1 | 0 | 1 | 2 | ||||
58 | Row 11167 | Cc1ccc2oc(=O)c(-c3ccccc3)cc2c1 | Cc1cc(Br)c2oc(=O)c(-c3ccccc3)cc2c1 | IC50MAOB103 | IC50MAOB696 | *[H] | [*]Br | 283.75 | 11050 | 10766.25 | 10766.25 | 6.547 | 4.957 | 1.59 | 0.027 | 3 | 0 | 1 | 1 | 2 | ||||
59 | Row 581 | N#Cc1ccc(Sc2ccc(Cl)cc2)cc1 | N#Cc1ccc(Sc2ccc(Cl)cc2)cc1C#N | IC50MAOB459 | IC50MAOB1428 | *[H] | [*]C#N | 4280 | 114 | -4166 | 4166 | 5.369 | 6.943 | 1.575 | 0.0588 | 4 | 1 | 0 | 1 | 2 | ||||
60 | Row 4841 | Cc1ccc2oc(=O)c(-c3ccccc3Br)cc2c1 | Cc1ccc2oc(=O)c(-c3ccccc3O)cc2c1 | IC50MAOB462 | IC50MAOB1439 | [*]Br | [*]O | 4300 | 120.02 | -4179.98 | 4179.98 | 5.367 | 6.921 | 1.554 | 0.0526 | 4 | 1 | 0 | 1 | 2 | ||||
61 | Row 891 | O=C1C[C@H](c2ccc(F)cc2)Oc2ccccc21 | Cc1ccc2c(c1)O[C@@H](c1ccc(F)cc1)CC2=O | IC50MAOB466 | IC50MAOB1448 | *[H] | [*]C | 4410 | 130 | -4280 | 4280 | 5.356 | 6.886 | 1.53 | 0.027 | 3 | 1 | 0 | 1 | 2 | ||||
62 | Row 8307 | c1ccc(-c2csc(NN=C3CCCCC3)n2)cc1 | Cc1ccc(-c2csc(NN=C3CCCCC3)n2)cc1 | IC50MAOB1433 | IC50MAOB442 | *[H] | [*]C | 116 | 3689 | 3573 | 3573 | 6.936 | 5.433 | 1.502 | 0.0256 | 3 | 0 | 1 | 1 | 2 | ||||
63 | Row 7513 | C/N=C1\NC(=O)/C(=C\c2c[nH]c3ccc(Br)cc23)N1C | C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3ccc(Br)cc23)N1C | IC50MAOB702 | IC50MAOB127 | *[H] | [*]C | 11633 | 370 | -11263 | 11263 | 4.934 | 6.432 | 1.497 | 0.0244 | 3 | 1 | 0 | 1 | 2 | ||||
64 | Row 8171 | C[C@H]1CCC/C(=N/Nc2nc(-c3ccccc3)cs2)C1 | COc1cccc(-c2csc(N/N=C3/CCC[C@H](C)C3)n2)c1 | IC50MAOB370 | IC50MAOB1387 | *[H] | [*]OC | 2230 | 72.7 | -2157.3 | 2157.3 | 5.652 | 7.138 | 1.487 | 0.0476 | 4 | 1 | 0 | 1 | 2 | ||||
65 | Row 8151 | COc1ccc(NC(=O)c2coc3ccccc3c2=O)cc1O | COc1ccc(NC(=O)c2coc3ccccc3c2=O)cc1OC | IC50MAOB1391 | IC50MAOB375 | *[H] | [*]C | 76 | 2330 | 2254 | 2254 | 7.119 | 5.633 | 1.487 | 0.0213 | 3 | 0 | 1 | 1 | 2 | ||||
66 | Row 6682 | COc1ccc(NC(=O)c2coc3ccccc3c2=O)cc1O | COc1ccc(NC(=O)c2coc3ccccc3c2=O)cc1OC | IC50MAOB1391 | IC50MAOB375 | [*]O | [*]OC | 76 | 2330 | 2254 | 2254 | 7.119 | 5.633 | 1.487 | 0.0638 | 5 | 0 | 1 | 1 | 2 | ||||
67 | Row 4523 | Cn1c(=O)c2c(nc(COc3ccccc3)n2C)n(C)c1=O | Cn1c(=O)c2c(nc(COc3ccc(Br)cc3)n2C)n(C)c1=O | IC50MAOB499 | IC50MAOB1506 | *[H] | [*]Br | 5780 | 189 | -5591 | 5591 | 5.238 | 6.724 | 1.485 | 0.0222 | 3 | 1 | 0 | 1 | 2 | ||||
68 | Row 10680 | COc1cc(-c2cc3cc(C)ccc3oc2=O)cc(OC)c1OC | COc1cc(-c2cc3cc(C)cc(Br)c3oc2=O)cc(OC)c1OC | IC50MAOB1480 | IC50MAOB477 | *[H] | [*]Br | 160.64 | 4890 | 4729.36 | 4729.36 | 6.794 | 5.311 | 1.483 | 0.0204 | 3 | 0 | 1 | 1 | 2 | ||||
69 | Row 7824 | O=C(O)c1cc2ccc(OCc3cccc(Cl)c3)cc2oc1=O | CCOC(=O)c1cc2ccc(OCc3cccc(Cl)c3)cc2oc1=O | IC50MAOB351 | IC50MAOB1361 | *[H] | [*]CC | 1800 | 61.2 | -1738.8 | 1738.8 | 5.745 | 7.213 | 1.469 | 0.0417 | 4 | 1 | 0 | 1 | 2 | ||||
70 | Row 889 | O=C1C[C@H](c2ccc(F)cc2)Oc2ccccc21 | O=C1C[C@H](c2ccc(F)cc2)Oc2cc(F)ccc21 | IC50MAOB466 | IC50MAOB1465 | *[H] | [*]F | 4410 | 150 | -4260 | 4260 | 5.356 | 6.824 | 1.468 | 0.027 | 3 | 1 | 0 | 1 | 2 | ||||
71 | Row 1383 | COc1cc(/C=C/C=C/C(=O)c2ccccc2O)ccc1O | COc1ccc(/C=C/C=C/C(=O)c2ccccc2O)cc1OC | IC50MAOB177 | IC50MAOB739 | *[H] | [*]C | 502 | 14610 | 14108 | 14108 | 6.299 | 4.835 | 1.464 | 0.0222 | 3 | 0 | 1 | 1 | 2 | ||||
72 | Row 4337 | COc1cc(/C=C/C=C/C(=O)c2ccccc2O)ccc1O | COc1ccc(/C=C/C=C/C(=O)c2ccccc2O)cc1OC | IC50MAOB177 | IC50MAOB739 | [*]O | [*]OC | 502 | 14610 | 14108 | 14108 | 6.299 | 4.835 | 1.464 | 0.0667 | 5 | 0 | 1 | 1 | 2 | ||||
73 | Row 893 | O=C1C[C@H](c2ccc(F)cc2)Oc2ccccc21 | COc1ccc2c(c1)O[C@@H](c1ccc(F)cc1)CC2=O | IC50MAOB466 | IC50MAOB1475 | *[H] | [*]OC | 4410 | 160 | -4250 | 4250 | 5.356 | 6.796 | 1.44 | 0.0526 | 4 | 1 | 0 | 1 | 2 | ||||
74 | Row 11112 | C[C@@H]1CCC/C(=N/Nc2nc(-c3ccc(Cl)cc3)cs2)C1 | C[C@@H]1CCC/C(=N/Nc2nc(-c3ccc(F)cc3)cs2)C1 | IC50MAOB815 | IC50MAOB243 | [*]Cl | [*]F | 21900 | 810 | -21090 | 21090 | 4.66 | 6.092 | 1.432 | 0.0476 | 4 | 1 | 0 | 1 | 2 | ||||
75 | Row 4464 | N#Cc1ccc(Sc2ccccc2)cc1C#N | N#Cc1ccc(Sc2ccc(Br)cc2)cc1C#N | IC50MAOB366 | IC50MAOB1395 | *[H] | [*]Br | 2130 | 79 | -2051 | 2051 | 5.672 | 7.102 | 1.431 | 0.0286 | 3 | 1 | 0 | 1 | 2 | ||||
76 | Row 4667 | O=C(/C=C/C=C/c1ccccc1)c1cc(Cl)ccc1O | O=C(/C=C/C=C/c1ccc(Cl)cc1)c1cc(Cl)ccc1O | IC50MAOB1345 | IC50MAOB330 | *[H] | [*]Cl | 55 | 1460 | 1405 | 1405 | 7.26 | 5.836 | 1.424 | 0.0244 | 3 | 0 | 1 | 1 | 2 | ||||
77 | Row 5767 | Cc1ccc(-c2csc(NN=C3CCCCC3)n2)cc1 | Cc1ccc(-c2csc(N/N=C3\CCCC[C@@H]3C)n2)cc1 | IC50MAOB442 | IC50MAOB1460 | *[H] | [*]C | 3689 | 142.64 | -3546.36 | 3546.36 | 5.433 | 6.846 | 1.413 | 0.0244 | 3 | 1 | 0 | 1 | 2 | ||||
78 | Row 9187 | Cc1ccc(-c2csc(NN=C3CCCCC3)n2)cc1 | Cc1ccc(-c2csc(N/N=C3/CCC[C@@H](C)C3)n2)cc1 | IC50MAOB442 | IC50MAOB1464 | *[H] | [*]C | 3689 | 150 | -3539 | 3539 | 5.433 | 6.824 | 1.391 | 0.0244 | 3 | 1 | 0 | 1 | 2 | ||||
79 | Row 8681 | C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3ccccc23)N1C | C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3ccc(Br)cc23)N1C | IC50MAOB634 | IC50MAOB127 | *[H] | [*]Br | 9017 | 370 | -8647 | 8647 | 5.045 | 6.432 | 1.387 | 0.0244 | 3 | 1 | 0 | 1 | 2 | ||||
80 | Row 3040 | O=c1oc2ccccc2cc1-c1cccs1 | COc1ccc2cc(-c3cccs3)c(=O)oc2c1 | IC50MAOB507 | IC50MAOB97 | *[H] | [*]OC | 6370 | 263 | -6107 | 6107 | 5.196 | 6.58 | 1.384 | 0.0588 | 4 | 1 | 0 | 1 | 2 | ||||
81 | Row 198 | Cc1ccc(-c2csc(N/N=C3\CCC[C@@H](C)C3)n2)cc1 | C[C@@H]1CCC/C(=N\Nc2nc(-c3ccc(C#N)cc3)cs2)C1 | IC50MAOB407 | IC50MAOB1437 | [*]C | [*]C#N | 2860 | 120 | -2740 | 2740 | 5.544 | 6.921 | 1.377 | 0.0698 | 5 | 1 | 0 | 1 | 2 | ||||
82 | Row 5638 | O=C1Nc2ccc(Oc3ccccc3)cc2C1=O | O=C1Nc2ccc(Oc3ccc(Cl)cc3)cc2C1=O | IC50MAOB338 | IC50MAOB1374 | *[H] | [*]Cl | 1540 | 66 | -1474 | 1474 | 5.812 | 7.18 | 1.368 | 0.027 | 3 | 1 | 0 | 1 | 2 | ||||
83 | Row 11116 | C[C@@H]1CCC/C(=N/Nc2nc(-c3ccc(Cl)cc3)cs2)C1 | C[C@@H]1CCC/C(=N/Nc2nc(-c3ccc(F)cc3)cs2)C1 | IC50MAOB640 | IC50MAOB141 | [*]Cl | [*]F | 9550 | 410 | -9140 | 9140 | 5.02 | 6.387 | 1.367 | 0.0476 | 4 | 1 | 0 | 1 | 2 | ||||
84 | Row 4525 | Cn1c(=O)c2c(nc(COc3ccccc3)n2C)n(C)c1=O | Cn1c(=O)c2c(nc(COc3ccc(Cl)cc3)n2C)n(C)c1=O | IC50MAOB499 | IC50MAOB90 | *[H] | [*]Cl | 5780 | 250 | -5530 | 5530 | 5.238 | 6.602 | 1.364 | 0.0222 | 3 | 1 | 0 | 1 | 2 | ||||
85 | Row 9561 | COc1ccc(/C=C2\COc3ccccc3C2=O)cc1 | COc1ccc(/C=C2\COc3ccccc3C2=O)c(O)c1 | IC50MAOB1354 | IC50MAOB316 | *[H] | [*]O | 58.9 | 1330 | 1271.1 | 1271.1 | 7.23 | 5.876 | 1.354 | 0.0244 | 3 | 0 | 1 | 1 | 2 | ||||
86 | Row 10711 | CN1C(=N)N(C)/C(=C/c2c[nH]c3ccccc23)C1=O | CN1C(=N)N(C)/C(=C/c2c[nH]c3cc(Br)ccc23)C1=O | IC50MAOB682 | IC50MAOB147 | *[H] | [*]Br | 10017 | 447 | -9570 | 9570 | 4.999 | 6.35 | 1.35 | 0.0256 | 3 | 1 | 0 | 1 | 2 | ||||
87 | Row 7940 | N#Cc1ccc(SC2CCCCC2)cc1 | N#Cc1ccc(SC2CCCCC2)cc1C#N | IC50MAOB474 | IC50MAOB73 | *[H] | [*]C#N | 4770 | 223 | -4547 | 4547 | 5.321 | 6.652 | 1.33 | 0.0625 | 4 | 1 | 0 | 1 | 2 | ||||
88 | Row 9295 | CC1CCC(=NNc2nc(-c3ccccc3)cs2)CC1 | Cc1ccc(-c2csc(NN=C3CCC(C)CC3)n2)cc1 | IC50MAOB94 | IC50MAOB491 | *[H] | [*]C | 259 | 5477 | 5218 | 5218 | 6.587 | 5.261 | 1.325 | 0.0244 | 3 | 0 | 1 | 1 | 2 | ||||
89 | Row 5081 | O=C1C[C@H](c2ccccc2)Oc2ccccc21 | Cc1ccc2c(c1)O[C@@H](c1ccccc1)CC2=O | IC50MAOB409 | IC50MAOB1457 | *[H] | [*]C | 2870 | 140 | -2730 | 2730 | 5.542 | 6.854 | 1.312 | 0.0286 | 3 | 1 | 0 | 1 | 2 | ||||
90 | Row 6268 | Cn1c(=O)c2c(nc(OCc3ccccc3)n2C)n(C)c1=O | Cn1c(=O)c2c(nc(OCc3ccc(Br)cc3)n2C)n(C)c1=O | IC50MAOB309 | IC50MAOB1363 | *[H] | [*]Br | 1240 | 62 | -1178 | 1178 | 5.907 | 7.208 | 1.301 | 0.0222 | 3 | 1 | 0 | 1 | 2 | ||||
91 | Row 5403 | COc1ccc([C@@H]2CC(=O)c3ccc(C)cc3O2)cc1 | COc1ccc([C@@H]2CC(=O)c3ccc(F)cc3O2)cc1 | IC50MAOB430 | IC50MAOB1490 | [*]C | [*]F | 3350 | 170 | -3180 | 3180 | 5.475 | 6.77 | 1.295 | 0.05 | 4 | 1 | 0 | 1 | 2 | ||||
92 | Row 4630 | c1ccc(-c2csc(NN=C3CCCCC3)n2)cc1 | C[C@H]1CCC/C(=N/Nc2nc(-c3ccccc3)cs2)C1 | IC50MAOB1433 | IC50MAOB370 | *[H] | [*]C | 116 | 2230 | 2114 | 2114 | 6.936 | 5.652 | 1.284 | 0.0256 | 3 | 0 | 1 | 1 | 2 | ||||
93 | Row 6266 | Cn1c(=O)c2c(nc(OCc3ccccc3)n2C)n(C)c1=O | Cn1c(=O)c2c(nc(OCc3ccc(Cl)cc3)n2C)n(C)c1=O | IC50MAOB309 | IC50MAOB1372 | *[H] | [*]Cl | 1240 | 65 | -1175 | 1175 | 5.907 | 7.187 | 1.281 | 0.0222 | 3 | 1 | 0 | 1 | 2 | ||||
94 | Row 4466 | N#Cc1ccc(Sc2ccccc2)cc1C#N | N#Cc1ccc(Sc2ccc(Cl)cc2)cc1C#N | IC50MAOB366 | IC50MAOB1428 | *[H] | [*]Cl | 2130 | 114 | -2016 | 2016 | 5.672 | 6.943 | 1.271 | 0.0286 | 3 | 1 | 0 | 1 | 2 | ||||
95 | Row 11147 | Clc1ccc(-c2csc(NN=C3CCCCC3)n2)c(Cl)c1 | C[C@H]1CCC/C(=N\Nc2nc(-c3ccc(Cl)cc3Cl)cs2)C1 | IC50MAOB60 | IC50MAOB441 | *[H] | [*]C | 202 | 3680 | 3478 | 3478 | 6.695 | 5.434 | 1.26 | 0.0233 | 3 | 0 | 1 | 1 | 2 | ||||
96 | Row 6190 | N#Cc1ccc(Sc2ccccc2)cc1 | N#Cc1ccc(Sc2ccc(Br)cc2)cc1 | IC50MAOB698 | IC50MAOB206 | *[H] | [*]Br | 11200 | 637 | -10563 | 10563 | 4.951 | 6.196 | 1.245 | 0.0323 | 3 | 1 | 0 | 1 | 2 | ||||
97 | Row 8315 | Cc1ccc(-c2csc(NN=C3CCCCC3)n2)cc1 | Clc1ccc(-c2csc(NN=C3CCCCC3)n2)cc1 | IC50MAOB442 | IC50MAOB68 | [*]C | [*]Cl | 3689 | 211 | -3478 | 3478 | 5.433 | 6.676 | 1.243 | 0.05 | 4 | 1 | 0 | 1 | 2 | ||||
98 | Row 685 | Cn1c(=O)c2c(nc(COc3ccccc3)n2C)n(C)c1=O | Cn1c(=O)c2c(nc(COc3cccc(Cl)c3)n2C)n(C)c1=O | IC50MAOB499 | IC50MAOB118 | *[H] | [*]Cl | 5780 | 334 | -5446 | 5446 | 5.238 | 6.476 | 1.238 | 0.0222 | 3 | 1 | 0 | 1 | 2 | ||||
99 | Row 8354 | N#Cc1cccc(/C=C/C(=O)Nc2cccc(Br)c2)c1 | O=C(/C=C/c1cccc(O)c1)Nc1cccc(Br)c1 | IC50MAOB1355 | IC50MAOB287 | [*]C#N | [*]O | 59 | 1010 | 951 | 951 | 7.229 | 5.996 | 1.233 | 0.0769 | 5 | 0 | 1 | 1 | 2 | ||||
100 | Row 7437 | O=C(/C=C/C=C/c1ccccc1)c1ccccc1O | COc1ccc(/C=C/C=C/C(=O)c2ccccc2O)cc1 | IC50MAOB1423 | IC50MAOB352 | *[H] | [*]OC | 106 | 1810 | 1704 | 1704 | 6.975 | 5.742 | 1.232 | 0.05 | 4 | 0 | 1 | 1 | 2 |