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: | r150tr | |
|---|---|---|
| Name: | CHEMBL3700936 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C28H28N6O2S/c1-32-13-11-22-25(17-32)37-27(30-22)31-26(35)19-6-2-5-18(15-19)23-9-4-12-33(23)28(36)34-14-10-21-20(16-29)7-3-8-24(21)34/h2-3,5-8,15,23H,4,9-14,17H2,1H3,(H,30,31,35)/t23-/m1/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.35 |
experimental value |
| 7.67661999999995 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Training set) |
| 8.2424043715847 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag) |