Table S3.
In silico toxicity
| Toxicity predictors | DB1890B | DB1957 | DB1959 | Bz |
|---|---|---|---|---|
| AMES toxicity | No | No | No | Yes |
| Maximum tolerated dose (human; log mg/kg/day) | 0.437 | −0.64 | −0.481 | 0.984 |
| hERG I inhibitor | No | No | No | No |
| hERG II inhibitor | Yes | Yes | Yes | No |
| Oral rat acute toxicity (LD50; mol/kg) | 2.777 | 3.046 | 2.931 | 2.454 |
| Oral rat chronic toxicity (LO AEL; log mg/kg_bw/day) | 1.307 | 0.004 | −0.152 | 1.649 |
| Hepatotoxicity | No | Yes | No | Yes |
| Skin sensitization | No | No | No | No |
| T. pyriformis toxicity (log µg/L) | 0.29 | 0.348 | 0.302 | 1.227 |
| Minnow toxicity (log mM) | −0.455 | −0.714 | −0.247 | 1.649 |
Abbreviations: Bz, benznidazole; T. pyriformis, Tetrahymena pyriformis; AMES, assay of the ability of a chemical compound to induce mutations in DNA; LD, lethal dose; LOAEL, lowest-observed-adverse-effect level.