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: | r173ts | |
|---|---|---|
| Name: | CHEMBL3704385 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C26H24N6O3S/c27-11-2-12-29-21-9-10-22-23(14-21)36-25(31-22)32-24(33)19-4-1-3-18(13-19)16-35-26(34)30-20-7-5-17(15-28)6-8-20/h1,3-8,13,21,29H,2,9-10,12,14,16H2,(H,30,34)(H,31,32,33)/t21-/m0/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.57 |
experimental value |
| 7.87816000000003 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |