2. In Vitro ACE2 Inhibition Study for MLN-4760 Analogues ((S,S)-1–(S,S)-4) and Comparison to In Silico Predictions .
| compound | pICpr 50 | pICpr‑MLN 50 – pICpr 50 | pICexp 50 | pICexp‑MLN 50 – pICexp 50 |
|---|---|---|---|---|
| MLN-4760 | 8.19 | 0.00 | 7.54 ± 0.06 | 0.00 |
| (S,S)-1 | 7.14 | 1.05 | 6.69 ± 0.05 | 0.85 |
| (S,R)-1 | n.d.i | n.d. | 4.39 ± 0.04 | 3.15 |
| (S,S)-2 | 7.94 | 0.25 | 7.18 ± 0.04 | 0.36 |
| (S,S)-3 | 7.99 | 0.20 | 7.61 ± 0.09 | –0.07 |
| (S,S)-4 | 8.88 | –0.69 | 7.27 ± 0.05 | 0.27 |
a
pIC50 determined using Abcam ACE2 inhibitor screening kit. n.d., not determined. pICpr 50, predicted pIC50, pICpr‑MLN 50, predicted MLN-4760 pIC50, pICexp 50, experimental pIC50, pICexp‑MLN 50, experimental MLN-4760 pIC50.