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: | r198tr | |
|---|---|---|
| Name: | CHEMBL3680718 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C27H25N5O2S/c28-22-9-10-23-24(14-22)35-27(31-23)32-26(34)19-6-1-4-17(12-19)15-30-25(33)20-7-2-5-18(13-20)21-8-3-11-29-16-21/h1-8,11-13,16,22H,9-10,14-15,28H2,(H,30,33)(H,31,32,34)/t22-/m1/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 8 |
experimental value |
| 8.21226666666662 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Training set) |
| 8.19676300578036 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag) |