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: | r289tr | |
|---|---|---|
| Name: | CHEMBL3680748 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C26H25N7O2S/c1-32(2)19-6-7-20-22(12-19)36-26(30-20)31-24(34)18-5-3-4-17(10-18)14-28-25(35)21-15-33-9-8-16(13-27)11-23(33)29-21/h3-5,8-11,15,19H,6-7,12,14H2,1-2H3,(H,28,35)(H,30,31,34)/t19-/m0/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 9.57 |
experimental value |
| 9.32054000000003 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Training set) |
| 8.88467032967031 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag) |