Table 5. Screening of Automatically and Manually Predicted Actives and Nonactives vs Adult S. mansoni In Vitro at 10 μM for the Time Points Indicated.
| adult
severity scorea (10 μM) |
|||||||
|---|---|---|---|---|---|---|---|
| compound | SMILES | method | prediction | 1 h | 5 h | 24 h | 48 h |
| Z288901226 | C[S](=O)(=O)NC1=C(F)C=CC(=C1)NC(=O)C2=C(NC3=CC(=CC=C3)C(F)(F)F)N=CC=C2 | automated | active | 1 | 1 | 3 | 4 |
| Z2241105867 | ClC1=CC(=CC=C1)C2=N[N](C=C2CNCC3=CC=CO3)C4=CC=CC=C4 | automated | active | 2 | 2 | 2 | 3 |
| Z827016000 | CC(NCC1=CC=C(O1)C2=CC=C(C=C2)C(F)(F)F)C3=CC=C(N[S](C)(=O)=O)C=C3 | automated | active | 2 | 2 | 2 | 2 |
| Z105384660 | FC1=CC=C(C=C1)C(N2CCN(CC2)CC3=CSC=N3)C4=CC=C(F)C=C4 | automated | active | 1 | 1 | 1 | 1 |
| Z44528364 | CC(N1CCN(CC1)C/C=C/C2=CC=CC=C2)C(=O)N(C)CC3=CC=CC=C3 | automated | active | 0 | 1 | 0 | 0 |
| Z827015296 | OCCCNCC1=CC=C(O1)C2=C(Cl)C=C(Cl)C=C2 | automated | active | 0 | 0 | 0 | 0 |
| Z225086696 | COC1=C(OC)C(=C(CN2CCN(CC2)C(=O)C3=C[NH]N=C3C4=CC=C(F)C=C4)C=C1)OC | automated | active | 0 | 0 | 0 | 0 |
| Z230347224 | CC(=O)NC1=C(Cl)C=C(NC(=O)C2=C[NH]N=C2C3=CC=C(F)C=C3)C=C1 | automated | active | 0 | 0 | 0 | 0 |
| Z56958732 | COC(=O)C1=C(C)NC(=C(C1C2=CC(=C(OC)C(=C2)Br)OC)C(=O)OC)C | automated | active | 0 | 0 | 0 | 0 |
| Z90192490 | O=C(NC1CC1)C(N2CCN(CC2)C/C=C/C3=CC=CC=C3)C4=CC=CC=C4 | automated | active | 0 | 0 | 0 | 0 |
| nemadipine-A | CCOC(=O)C1=C(C)NC(=C(C1C2=C(F)C(=C(F)C(=C2F)F)F)C(=O)OCC)C | manual | active | 4 | 4 | 4 | 4 |
| moxidectin | CO\N=C1\C[C@]2(C[C@@H]3C[C@@H](C\C=C(C)\C[C@@H](C)\C=C\C=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@@H]([C@H]1C)C(\C)=C\C(C)C | manual | active | 2 | 2 | 3 | 4 |
| etravirine | CC1=C(OC2=NC(=NC(=C2Br)N)NC3=CC=C(C=C3)C#N)C(=CC(=C1)C#N)C | manual | active | 2 | 2 | 2 | 3 |
| Z53005631 | CN(CC(=O)NC1=C(SCC#N)C=CC=C1)CC2=CC=C(O2)C3=CC=C(Br)C=C3 | manual | active | 0 | 2 | 2 | 2 |
| SB202190 hydrochloride | OC1=CC=C(C=C1)C2=NC(=C([NH]2)C3=CC=NC=C3)C4=CC=C(F)C=C4 | manual | active | 0 | 0 | 2 | 2 |
| niflumic acid | OC(=O)C1=CC=CN=C1NC2=CC=CC(=C2)C(F)(F)F | manual | active | 0 | 0 | 1 | 1 |
| Z826994844 | FC1=C(CN(CC2=NC=CC=C2)[S](=O)(=O)C3=CC(=C(Cl)C=C3)C#N)C=CC(=C1)Br | manual | active | 0 | 0 | 0 | 0 |
| Z18885599 | FC(F)(F)C1=CC(=CC=C1)NC2=C(C=CC=N2)C(=O)OCC(=O)NC3=C(C=CC=C3)C#N | manual | active | 0 | 0 | 0 | 0 |
| trilostane | C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C[C@]35C)C#N)[C@@H]1CC[C@@H]2O | manual | active | 0 | 0 | 0 | 0 |
| mycophenolic acid | COC1=C(C\C=C(C)\CCC(O)=O)C(=C2C(=O)OCC2=C1C)O | manual | active | 0 | 0 | 0 | 0 |
| itraconazole | CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1 | manual | nonactive | 0 | 0 | 3 | 3 |
| dabigatran etexilate | CCCCCCOC(=O)NC(=N)C1=CC=C(NCC2=NC3=CC(=CC=C3[N]2C)C(=O)N(CCC(=O)OCC)C4=NC=CC=C4)C=C1 | manual | nonactive | 1 | 1 | 1 | 1 |
| BIX 01294 trihydrochloride hydrate | COC1=CC2=NC(=NC(=C2C=C1OC)NC3CCN(CC3)CC4=CC=CC=C4)N5CCCN(C)CC5 | manual | nonactive | 1 | 0 | 0 | 0 |
| eletriptan | CN1CCC[C@@H]1CC1=CNC2=CC=C(CCS(=O)(=O)C3=CC=CC=C3)C=C12 | manual | nonactive | 1 | 0 | 0 | 0 |
| rutecarpine | O=C1N2CCC3=C([NH]C4=C3C=CC=C4)C2=NC5=C1C=CC=C5 | manual | nonactive | 0 | 0 | 0 | 0 |
| tetrabenazine | COC1=CC2=C(C=C1OC)C3CC(=O)C(CC(C)C)CN3CC2 | manual | nonactive | 0 | 0 | 0 | 0 |
| clindamycin 2-phosphate | CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@H](C)Cl)[C@H]1O[C@H](SC)[C@H](OP(O)(O)=O)[C@@H](O)[C@H]1O | manual | nonactive | 0 | 0 | 0 | 0 |
| ondansetron hydrochloride dihydrate | C[N]1C2=C(C(=O)C(CC2)C[N]3C=CN=C3C)C4=C1C=CC=C4 | manual | nonactive | 0 | 0 | 0 | 0 |
a
Compound activities have severity scores that are scaled from 0 to 4 where 4 represents the most active compound. Active compounds are those generating a severity score of ≥2. Compounds were tested in two experiments, each in duplicate, and representative data are shown. Structures and the descriptors associated with the severity scores are shown in Table S4.