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: | r257ts | |
|---|---|---|
| Name: | CHEMBL3680792 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C29H28N6O3S/c30-16-18-4-5-20-14-25(32-24(20)13-18)28(37)31-17-19-2-1-3-21(12-19)27(36)34-29-33-23-7-6-22(15-26(23)39-29)35-8-10-38-11-9-35/h1-5,12-14,22,32H,6-11,15,17H2,(H,31,37)(H,33,34,36)/t22-/m0/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 9.06 |
experimental value |
| 9.33891999999996 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |