Bioactivity & toxicity risk of the title compounds (8a–8g and 9a–9d)a.
| Structure | Bioactivity | Toxicity risks | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| GPCRL | ICM | KI | NRL | PI | EI | MUT | TUMO | IRRI | REP | DL | DS | ||
| 8a |
|
0.22 | −0.18 | −0.36 | −0.03 | 0.28 | 0.04 | − | − | − | + | −6.0 | 0.38 |
| 8b |
|
0.18 | 0.10 | −0.43 | 0.06 | 0.31 | 0.08 | − | − | − | − | −9.4 | 0.56 |
| 8c |
|
0.47 | 0.17 | 0.21 | 0.09 | 0.30 | 0.08 | − | − | − | − | −8.9 | 0.62 |
| 8d |
|
0.41 | 0.11 | 0.23 | 0.10 | 0.27 | 0.05 | − | − | − | − | −9.2 | 0.70 |
| 8e |
|
0.20 | 0.24 | 0.12 | 0.13 | 0.33 | 0.12 | − | − | − | − | −9.3 | 0.82 |
| 8f |
|
0.29 | 0.27 | 0.10 | 0.08 | 0.31 | 0.11 | − | − | − | − | −9.2 | 0.84 |
| 8g |
|
0.31 | −0.20 | −0.13 | 0.08 | 0.27 | 0.14 | − | − | − | − | −9.0 | 0.92 |
| 9a |
|
0.27 | 0.17 | −0.08 | 0.21 | 0.23 | 0.06 | − | − | − | − | −8.8 | 0.91 |
| 9b |
|
0.38 | 0.19 | −1.02 | 0.23 | 0.21 | 0.07 | − | − | − | + | −8.8 | 0.88 |
| 9c |
|
0.64 | −0.21 | −1.21 | −0.03 | 0.15 | 0.07 | − | − | − | − | −6.1 | 0.37 |
| 9d |
|
0.26 | −0.38 | −1.30 | −0.04 | 0.12 | 0.05 | − | − | − | − | −5.8 | 0.29 |
| Cel. |
|
−0.63 | −0.49 | −1.42 | −1.48 | −0.79 | −0.09 | − | − | − | + | −6.3 | 0.42 |
a
GPCRL: G protein-coupled receptor ligand; ICM: ion channel modulator; KI: kinase inhibitor; NRL: nuclear receptor ligand; PI: protease inhibitor; EI: enzyme inhibitor; MUT: mutagenic; TUMO: tumorigenic; IRRI: irritant; REP: reproductive effect [a dash (−) indicates no effect (+) indicates the effect]; DL: drug likeness; DS: drug score.