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: | r191ts | |
|---|---|---|
| Name: | CHEMBL3704390 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C27H25N7O2S/c1-32-10-8-20-23(16-32)37-27(30-20)31-25(35)19-5-2-4-18(13-19)22-6-3-9-34(22)26(36)21-15-33-11-7-17(14-28)12-24(33)29-21/h2,4-5,7,11-13,15,22H,3,6,8-10,16H2,1H3,(H,30,31,35)/t22-/m1/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.92 |
experimental value |
| 8.19125999999999 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |