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: | r148tr | |
|---|---|---|
| Name: | CHEMBL3680745 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C29H27N5O2/c1-33-11-10-21-7-8-25(14-24(21)18-33)32-28(35)22-5-3-4-20(13-22)17-31-29(36)27-15-23-12-19(16-30)6-9-26(23)34(27)2/h3-9,12-15H,10-11,17-18H2,1-2H3,(H,31,36)(H,32,35) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.34 |
experimental value |
| 7.72470000000002 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Training set) |
| 8.39686813186813 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag) |