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: | r178tr | |
|---|---|---|
| Name: | CHEMBL3704393 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C30H32N6O3S/c31-18-20-4-6-22(7-5-20)32-28(37)19-39-25-3-1-2-21(16-25)29(38)34-30-33-26-11-10-24(17-27(26)40-30)36-14-12-35(13-15-36)23-8-9-23/h1-7,16,23-24H,8-15,17,19H2,(H,32,37)(H,33,34,38) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.62 |
experimental value |
| 7.72921999999995 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Training set) |
| 7.96783439490446 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag) |