Beljkas, M.; Zukic, S.; Mirjacic Martinovic, K.; Djuric, A.; Vuletic, A.; Corinne, J.; Hölzel, J.; Böttger, E.; Gajić, M.; Santibanez F, J.; Stark, H.; Živković, A.; Srdic-Rajic, T.; Arimondo, P.; Maran, U.; Nikolic, K.; Petkovic, M.; Oljacic, S. Molecular Docking, Machine Learning-Guided Design, Synthesis, and Biological Evaluation of Novel Multitarget HDAC/ROCK Inhibitors. ChemRxiv 2025.
Compound
| ID: | r214tr | |
|---|---|---|
| Name: | CHEMBL3700973 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C26H26N6O2S/c1-31-12-10-21-23(16-31)35-25(29-21)30-24(33)19-7-3-6-18(14-19)22-9-4-11-32(22)26(34)28-20-8-2-5-17(13-20)15-27/h2-3,5-8,13-14,22H,4,9-12,16H2,1H3,(H,28,34)(H,29,30,33)/t22-/m1/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 8.17 |
experimental value |
| 8.27590000000002 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Training set) |
| 8.45015873015873 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag) |