Table 1.
NSC-numbers, Names and pGI50 activities of the studied compounds with residuals.
| S/N | NSC | Chemical Name | pGI50 | pGI50 (Pred.) | Residual |
|---|---|---|---|---|---|
| 1t | 267,469 | Deoxydoxorubicin | 6.904 | 6.618 | 0.286 |
| 2 | 269,148 | Menogaril | 5.614 | 6.591 | -0.977 |
| 3 | 268,242 | N,N-Dibenzyldaunorubicin Hydrochloride | 8.000 | 7.143 | 0.857 |
| 4 | 126,771 | Dichloroallyl Lawsone | 4.756 | 5.467 | -0.711 |
| 5 | 136,044 | Rhodomycin A | 7.644 | 7.455 | 0.189 |
| 6 | 140,377 | Arnebin 1 | 5.697 | 5.357 | 0.340 |
| 7 | 196,524 | Epsilon.-Rhodomycinone | 5.506 | 5.206 | 0.300 |
| 8t | 212,509 | 4beta-Hydroxywithanolide | 6.346 | 6.156 | 0.190 |
| 9t | 215,139 | Bikaverin | 6.063 | 5.604 | 0.459 |
| 10 | 236,613 | Plumbagin | 5.732 | 5.564 | 0.168 |
| 11 | 252,844 | Shikalkin | 5.710 | 5.705 | 0.005 |
| 12 | 257,450 | Dermocybin | 4.000 | 4.366 | -0.366 |
| 13 | 143,095 | Pyrozofurin | 4.072 | 4.885 | -0.813 |
| 14 | 629,971 | 9-Aminocamptothecin (R,S) | 6.540 | 6.432 | 0.108 |
| 15t | 606,173 | 11-Hydroxymethyl-20(Rs)-Camptothecin | 4.744 | 5.644 | -0.900 |
| 16 | 364,830 | Camptothecin,(N-Diethyl) Glycinate | 6.418 | 6.247 | 0.171 |
| 17 | 94,600 | Camptothecin | 6.506 | 6.504 | 0.002 |
| 18 | 606,985 | Campothecin Analog | 6.308 | 5.617 | 0.691 |
| 19 | 606,499 | Camptothecin Butylglycinate Ester Hydrochloride | 5.503 | 6.689 | -1.186 |
| 20 | 606,497 | Camptothecinethylglycinate Esterhydrochloride | 5.557 | 5.587 | -0.030 |
| 21t | 176,323 | 9-Methoxycamptothecin | 7.000 | 6.840 | 0.160 |
| 22 | 3,088 | Chlorambucil | 4.498 | 4.636 | -0.138 |
| 23 | 338,947 | Clomesone | 3.463 | 2.401 | 1.062 |
| 24 | 95,678 | Picolinaldehyde | 4.671 | 4.817 | -0.146 |
| 25 | 264,880 | Dihydro-5-Azacytidine | 5.941 | 4.842 | 1.099 |
| 26 | 163,501 | Acivicin | 4.567 | 4.000 | 0.567 |
| 27t | 71,851 | Alpha.-Thiodeoxyguanosine | 3.746 | 3.911 | -0.165 |
| 28 | 132,483 | L-Aspartic Acid | 4.000 | 4.470 | -0.470 |
| 29t | 308,847 | Amonafide | 5.566 | 5.893 | -0.327 |
| 30 | 355,644 | Anthra[1,9-Cd]Pyrazol-6(2h)-One Der | 9.924 | 9.658 | 0.266 |
| 31 | 63,878 | Cytosine, Monohydrochloride | 5.000 | 4.449 | 0.551 |
| 32t | 182,986 | Diaziquone | 5.200 | 6.108 | -0.908 |
| 33t | 139,105 | Triazinate | 4.832 | 5.759 | -0.927 |
| 34 | 409,962 | Carmustine | 4.037 | 3.476 | 0.561 |
| 35∗ | 337,766 | Bisantrene Hydrochloride | 8.000 | 7.982 | 0.018 |
| 36 | 750 | Busulfan | 3.606 | 3.548 | 0.058 |
| 37t | 95,382 | Camptothecin, Acetate | 4.097 | 4.856 | -0.759 |
| 38 | 107,124 | 10-Hydroxycamptothecin | 6.381 | 6.226 | 0.155 |
| 39 | 79,037 | Lomustine | 4.644 | 4.314 | 0.330 |
| 40 | 132,313 | Dianhydrodulcitol | 4.072 | 4.258 | -0.186 |
| 41 | 376,128 | AC1L2OAS | 9.904 | 10.033 | -0.129 |
| 42 | 73,754 | Fluorodopan | 3.612 | 4.632 | -1.020 |
| 43 | 148,958 | Uracil | 3.101 | 4.345 | -1.244 |
| 44 | 1895 | Guanazole | 2.027 | 2.342 | -0.315 |
| 45 | 329,680 | Hepsulfam | 3.419 | 3.140 | 0.279 |
| 46t | 142,982 | Hycanthone Mesylate | 5.104 | 6.731 | -1.627 |
| 47 | 32,065 | Hydroxyurea | 2.767 | 2.133 | 0.634 |
| 48 | 153,353 | Alanosine Monosodium Salt | 4.013 | 4.090 | -0.077 |
| 49 | 249,992 | Amsacrine | 5.265 | 5.936 | -0.671 |
| 50t∗ | 740 | Methotrexate | 4.042 | 4.432 | -0.390 |
| 51t | 95,441 | Semustine | 4.691 | 4.654 | 0.037 |
| 52t | 26,980 | Mitomycin C | 5.743 | 6.215 | -0.472 |
| 53 | 353,451 | Mitozolomide | 4.000 | 4.627 | -0.627 |
| 54t∗ | 268,242 | N,N-Dibenzyldaunorubicin Hydrochloride | 5.695 | 5.913 | -0.218 |
| 55t | 95,466 | Urea, | 3.558 | 3.792 | -0.234 |
| 56 | 25,154 | Pipobroman | 4.023 | 4.528 | -0.505 |
| 57t | 56,410 | Profiromycin | 4.850 | 5.720 | -0.870 |
| 58t | 366,140 | Pyrazoloacridine Mesylate | 6.139 | 6.440 | -0.301 |
| 59 | 51,143 | Pyrazoloimidazole | 2.100 | 3.426 | -1.326 |
| 60t | 172,112 | Spiromustine | 3.611 | 4.607 | -0.996 |
| 61 | 125,973 | Paclitaxel; | 7.295 | 8.423 | -1.128 |
| 62 | 296,934 | Teroxirone | 4.211 | 3.739 | 0.472 |
| 63t | 363,812 | 5-((4-Chlorobenzyl)Thio)-3-(Trifluoromethyl)-1h-1,2,4-Triazole | 5.242 | 4.558 | 0.684 |
| 64 | 361,792 | 3-Demethylthiocolchicine; | 7.656 | 6.152 | 1.504 |
| 65 | 752 | 6-Thioguanine | 5.770 | 6.093 | -0.323 |
| 66 | 6396 | Thiotepa | 4.526 | 4.582 | -0.056 |
| 67 | 9,706 | Triethylenemelamine | 4.746 | 4.409 | 0.337 |
| 68t | 83,265 | Tritylcysteine | 6.265 | 6.046 | 0.219 |
| 69 | 49,842 | Vinblastine Sulfate | 9.015 | 8.059 | 0.956 |
| 70 | 67,574 | Vincristine Sulfate | 6.870 | 7.711 | -0.841 |
| 71t | 757 | Colchicine | 8.402 | 8.029 | 0.373 |
| 72 | 33,410 | N-Benzoyl-Deacetylcolchicine | 7.921 | 7.314 | 0.607 |
‘t’ indicate testing sets.
‘∗’ indicate compounds outside the defined AD of the model.