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: | r239ts | |
|---|---|---|
| Name: | CHEMBL3700965 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C30H31N5O3S/c1-34(2)23-12-13-24-27(16-23)39-30(32-24)33-28(36)22-6-3-5-21(15-22)25-7-4-14-35(25)29(37)20-10-8-19(9-11-20)26-17-31-18-38-26/h3,5-6,8-11,15,17-18,23,25H,4,7,12-14,16H2,1-2H3,(H,32,33,36)/t23-,25+/m0/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 8.68 |
experimental value |
| 8.83551999999998 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |