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: | r202tr | |
|---|---|---|
| Name: | CHEMBL3680720 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C21H22N10O3S/c1-11-16(26-29-31(11)18-17(22)27-34-28-18)20(33)23-9-12-4-3-5-13(8-12)19(32)25-21-24-14-6-7-30(2)10-15(14)35-21/h3-5,8H,6-7,9-10H2,1-2H3,(H2,22,27)(H,23,33)(H,24,25,32) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 8.03 |
experimental value |
| 8.09016000000004 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Training set) |
| 8.19527472527471 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag) |