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: | r203ts | |
|---|---|---|
| Name: | CHEMBL3700941 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C31H32N10O3S/c1-39(2)21-13-14-22-24(17-21)45-31(33-22)34-29(42)20-11-6-10-19(16-20)23-12-7-15-40(23)30(43)25-26(18-8-4-3-5-9-18)41(38-35-25)28-27(32)36-44-37-28/h3-6,8-11,16,21,23H,7,12-15,17H2,1-2H3,(H2,32,36)(H,33,34,42)/t21-,23+/m0/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 8.06 |
experimental value |
| 7.91133999999997 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |