Table 4 Predicted bioactivity scores and medicinal chemistry of some designed inhibitors
Predicted variables of some newly designed inhibitors | Referenced drug | ||||||
|---|---|---|---|---|---|---|---|
Predicted properties | Predicted Parameters | 39b | 39c | 39f | 39g | 39m | Lumateperone |
Bioactivity score | GPCR ligand | 0.24 | 0.25 | 0.2 | 0.19 | 0.21 | 0.32 |
Ion channel modulator | 0.21 | 0.2 | 0.14 | 0.12 | 0.16 | − 0.01 | |
Kinase inhibitor | 0.18 | 0.23 | 0.15 | 0.16 | 0.1 | − 0.11 | |
Nuclear receptor ligand | 0.02 | 0.06 | 0.01 | 0.02 | 0.04 | − 0.06 | |
Enzyme inhibitor | 0.11 | 0.15 | 0.11 | 0.09 | 0.1 | − 0.08 | |
Drug likeness | Lipinski violations | 0 | 0 | 0 | 0 | 0 | 0 |
Medicinal chemistry | PAINS alerts | 0 | 0 | 1 | 1 | 1 | 0 |
Synthetic accessibility | 2.67 | 2.55 | 2.64 | 2.77 | 3.16 | 3.92 | |