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: | r249tr | |
|---|---|---|
| Name: | CHEMBL3680714 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C24H24N8O2S/c1-14-29-30-31-32(14)19-8-5-16(6-9-19)22(33)26-13-15-3-2-4-17(11-15)23(34)28-24-27-20-10-7-18(25)12-21(20)35-24/h2-6,8-9,11,18H,7,10,12-13,25H2,1H3,(H,26,33)(H,27,28,34)/t18-/m1/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 8.85 |
experimental value |
| 8.54939999999995 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Training set) |
| 7.92222222222222 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag) |