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: | r254ts | |
|---|---|---|
| Name: | CHEMBL3700919 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C26H26N6O2S/c27-15-16-4-1-7-20(12-16)29-26(34)32-11-3-8-22(32)17-5-2-6-18(13-17)24(33)31-25-30-21-10-9-19(28)14-23(21)35-25/h1-2,4-7,12-13,19,22H,3,8-11,14,28H2,(H,29,34)(H,30,31,33)/t19-,22-/m1/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 9 |
experimental value |
| 8.38579999999999 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |