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: | h34tr | |
|---|---|---|
| Name: | CHEMBL3902539 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C19H24N4O3S2/c24-14(23-26)7-3-4-10-20-17(25)15-16(11-8-9-11)28-19(22-15)18-21-12-5-1-2-6-13(12)27-18/h11,26H,1-10H2,(H,20,25)(H,23,24) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.73 |
experimental value |
| 5.82126666666667 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set) |
| 5.96401709401708 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag) |