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: | r204tr | |
|---|---|---|
| Name: | CHEMBL3700911 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C27H27N5O4S/c28-16-18-4-6-20(7-5-18)29-25(33)17-36-22-3-1-2-19(14-22)26(34)31-27-30-23-9-8-21(15-24(23)37-27)32-10-12-35-13-11-32/h1-7,14,21H,8-13,15,17H2,(H,29,33)(H,30,31,34)/t21-/m0/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 8.07 |
experimental value |
| 8.07700000000005 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Training set) |
| 8.09121212121211 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag) |