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: | r245ts | |
|---|---|---|
| Name: | CHEMBL3700977 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C30H32N6O2S/c1-35(2)24-11-12-25-27(16-24)39-30(33-25)34-28(37)21-8-4-7-20(15-21)26-10-5-13-36(26)29(38)22-9-3-6-19(14-22)23-17-31-32-18-23/h3-4,6-9,14-15,17-18,24,26H,5,10-13,16H2,1-2H3,(H,31,32)(H,33,34,37)/t24-,26+/m0/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 8.72 |
experimental value |
| 8.58919999999995 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |