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: | r212ts | |
|---|---|---|
| Name: | CHEMBL3704372 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C32H33N5O4S/c38-30(35-32-34-26-11-10-25(18-29(26)42-32)36-13-15-40-16-14-36)24-4-1-3-23(17-24)27-5-2-12-37(27)31(39)22-8-6-21(7-9-22)28-19-33-20-41-28/h1,3-4,6-9,17,19-20,25,27H,2,5,10-16,18H2,(H,34,35,38)/t25-,27+/m0/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 8.16 |
experimental value |
| 8.39424000000003 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |