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: | h194ts | |
|---|---|---|
| Name: | CHEMBL5188338 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C27H29N3O3/c31-26(29-33)19-7-5-16(6-8-19)14-30-15-23(22-3-1-2-4-24(22)30)27(32)28-25-20-10-17-9-18(12-20)13-21(25)11-17/h1-8,15,17-18,20-21,25,33H,9-14H2,(H,28,32)(H,29,31) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 8.28 |
experimental value |
| 7.99316666666667 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |