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: | r234tr | |
|---|---|---|
| Name: | CHEMBL3680780 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C30H30N10O4S/c31-26-27(37-44-36-26)40-25(19-6-2-1-3-7-19)24(35-38-40)29(42)32-17-18-5-4-8-20(15-18)28(41)34-30-33-22-10-9-21(16-23(22)45-30)39-11-13-43-14-12-39/h1-8,15,21H,9-14,16-17H2,(H2,31,36)(H,32,42)(H,33,34,41)/t21-/m0/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 8.58 |
experimental value |
| 8.39323999999996 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Training set) |
| 8.0494318181818 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag) |