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: | r171tr | |
|---|---|---|
| Name: | CHEMBL3700967 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C25H28N4O3S/c1-15-12-19(8-9-21(15)32-4)23(30)26-16(2)17-6-5-7-18(13-17)24(31)28-25-27-20-10-11-29(3)14-22(20)33-25/h5-9,12-13,16H,10-11,14H2,1-4H3,(H,26,30)(H,27,28,31)/t16-/m1/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.54 |
experimental value |
| 7.79577999999996 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Training set) |
| 8.1925 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag) |