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: | r154tr | |
|---|---|---|
| Name: | CHEMBL3680705 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C24H22N6O2S2/c25-18-8-9-19-21(11-18)34-24(27-19)28-23(32)17-3-1-2-14(10-17)12-26-22(31)16-6-4-15(5-7-16)20-13-33-30-29-20/h1-7,10,13,18H,8-9,11-12,25H2,(H,26,31)(H,27,28,32)/t18-/m0/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.4 |
experimental value |
| 7.83686000000002 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Training set) |
| 8.58711956521738 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag) |