Table 4. Screening of Automatically and Manually Predicted Actives, and Nonactives vs S. mansoni Somules In Vitro at 10 μM for the Time Points Indicated.
| somule
severity scorea (10 μM) |
||||||
|---|---|---|---|---|---|---|
| compound | SMILES | method | prediction | 24 h | 48 h | 72 h |
| Z304863612 | OC(CNC1=C2C=CC=CC2=NC(=N1)C3=CC=NC=C3)C4=CC=C(Cl)C=C4 | automated | active | 3 | 4 | 4 |
| Z56174662 | CC1=C(C(N2CCN(CC2)C3=CC=CC=C3)C4=CC=CS4)C5=C([NH]1)C=CC=C5 | automated | active | 2 | 4 | 4 |
| Z56175896 | CC1=C(C(N2CCN(CC2)C3=CC=C(F)C=C3)C4=NC=CC=C4)C5=C([NH]1)C=CC=C5 | automated | active | 0 | 0 | 3 |
| Z56978084 | ClC1=C(Cl)C=C(NC(=O)NC2=C(C(=O)N3CCOCC3)C4=C(CCCC4)S2)C=C1 | automated | active | 2 | 1 | 2 |
| Z133946058 | COC1=CC=C(C=C1)N2CCN(CCCN[S](=O)(=O)C3=C(C=C(Cl)C=C3)C(F)(F)F)CC2 | automated | active | 1 | 1 | 2 |
| Z204004384 | COC1=CC=C(CN2CCCN(CC2)C3=C4C5=C(CCC5)SC4=NC(=N3)C6=CN=CC=C6)C=C1 | automated | active | 0 | 0 | 2 |
| Z385159220 | COC1=C(OC)C=C(CCNC(=O)CCCNC2=C3C=CC(=CC3=NC=C2)Cl)C=C1 | automated | active | 0 | 1 | 2 |
| Z48867676 | CN(C)CCCNC1=NC(=CS1)C2=CC=C(C=C2)[S](=O)(=O)N3CCCCCC3 | automated | active | 1 | 0 | 1 |
| Z276431168 | FC1=C(C=CC=C1)C(=O)NC2=C3C=CC=CC3=NC4=C2CCCC4 | automated | active | 0 | 0 | 0 |
| Z89250915 | CC(NC1=CC=C(C=C1)N2CCN(CC2)CC3=CC=CC=C3)C(=O)NCC4=CC=CC=C4 | automated | active | 0 | 0 | 0 |
| (S)-duloxetine hydrochloride | CNCC[C@H](OC1=C2C=CC=CC2=CC=C1)C1=CC=CS1 | manual | active | 3 | 4 | 4 |
| revaprazan hydrochloride | c1cc(F)ccc1Nc2nc(C)c(C)c(n2)N3CCc4ccccc4C3C | manual | active | 2 | 4 | 4 |
| Z56872965 | CCCCC[N]1C(=C(C(=O)NCCN2CCOCC2)C3=C1N=C4C=CC=CC4=N3)N | manual | active | 1 | 4 | 4 |
| amsacrine hydrochloride | COC1=CC(=CC=C1NC2=C3C=CC=CC3=NC4=C2C=CC=C4)N[S](C)(=O)=O | manual | active | 1 | 2 | 4 |
| Z425126666 | OC(COC1=CC=CC=C1)C[N]2C(=NC3=C2C=CC=C3)CC4=NC5=C(S4)C=CC=C5 | manual | active | 0 | 0 | 2 |
| tyrphostin AG 1478 | COC1=C(OC)C=C2C(=NC=NC2=C1)NC3=CC(=CC=C3)Cl | manual | active | 1 | 1 | 1 |
| Org 27569 | CCC1=C([NH]C2=C1C=C(Cl)C=C2)C(=O)NCCC3=CC=C(C=C3)N4CCCCC4 | manual | active | 0 | 0 | 0 |
| Z367636216 | CC1=CC(=CC=C1)C2=NN=C(S)[N]2CC(=O)NCCCN3C4=C(SC5=C3C=CC=C5)C=CC=C4 | manual | active | 0 | 0 | 0 |
| caroverine hydrochloride monohydrate | CCN(CC)CCN1C(=O)C(=NC2=CC=CC=C12)CC3=CC=C(OC)C=C3 | manual | active | 0 | 0 | 0 |
| AGK2 | ClC1=CC=C(Cl)C(=C1)C2=CC=C(O2)\C=C(C#N)\C(=O)NC3=CC=CC4=C3C=CC=N4 | manual | active | 0 | 0 | 0 |
| U-73122 | COC1=CC2=C(C=C1)[C@H]1CC[C@]3(C)[C@H](CC[C@H]3[C@@H]1CC2)NCCCCCCN1C(=O)C=CC1=O | manual | nonactive | 4 | 4 | 4 |
| piperlongumine | COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)N2CCC=CC2=O | manual | nonactive | 4 | 4 | 4 |
| tiamulin fumarate | CCN(CC)CCSCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@]23CCC(=O)[C@H]2[C@@]1(C)[C@H](C)CC3 | manual | nonactive | 2 | 1 | 3 |
| sivelestat sodium tetrahydrate | CC(C)(C)C(=O)OC1=CC=C(C=C1)[S](=O)(=O)NC2=CC=CC=C2C(=O)NCC(O)=O | manual | nonactive | 0 | 0 | 0 |
| PNU-282987 | O=C(N[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1 | manual | nonactive | 0 | 0 | 0 |
| R(+)-IAA-94 | CC1(CC2=CC(=C(Cl)C(=C2C1=O)Cl)OCC(O)=O)C3CCCC3 | manual | nonactive | 0 | 0 | 0 |
| ecabet sodium | CC(C)C1=C(C=C2C(CC[C@H]3[C@@](C)(CCC[C@]23C)C(O)=O)=C1)S(O)(=O)=O | manual | nonactive | 0 | 0 | 0 |
| I-OMe-tyrphostin AG 538 | COC1=C(O)C(=CC(=C1)\C=C(C#N)\C(=O)C2=CC(=C(O)C=C2)O)I | manual | nonactive | 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 as are the phenotypic data arising from the use of 1 μM compound.