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: | r218ts | |
|---|---|---|
| Name: | CHEMBL3700922 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C30H29N5O2S/c1-34-17-13-25-27(19-34)38-30(32-25)33-28(36)24-5-2-4-23(18-24)26-6-3-16-35(26)29(37)22-9-7-20(8-10-22)21-11-14-31-15-12-21/h2,4-5,7-12,14-15,18,26H,3,6,13,16-17,19H2,1H3,(H,32,33,36)/t26-/m1/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 8.24 |
experimental value |
| 8.45434999999999 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |