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: | r266ts | |
|---|---|---|
| Name: | CHEMBL3700934 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C30H32N6O3S/c31-19-20-4-1-7-23(16-20)32-30(38)36-11-3-8-26(36)21-5-2-6-22(17-21)28(37)34-29-33-25-10-9-24(18-27(25)40-29)35-12-14-39-15-13-35/h1-2,4-7,16-17,24,26H,3,8-15,18H2,(H,32,38)(H,33,34,37)/t24-,26+/m0/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 9.22 |
experimental value |
| 8.85512000000001 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |