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: | r89ts | |
|---|---|---|
| Name: | CHEMBL3689435 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C19H23N5O2S/c1-27(25,26)23-17-4-2-3-14(9-17)12-24-8-7-18(13-24)21-16-5-6-19-15(10-16)11-20-22-19/h2-6,9-11,18,21,23H,7-8,12-13H2,1H3,(H,20,22)/t18-/m0/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.55 |
experimental value |
| 5.89682666666664 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |