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: | h3tr | |
|---|---|---|
| Name: | CHEMBL3891306 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C28H41NO4/c1-8-28(9-2,22-12-10-21(19(3)16-22)11-15-26(31)29-32)23-13-14-24(20(4)17-23)33-18-25(30)27(5,6)7/h10,12-14,16-17,25,30,32H,8-9,11,15,18H2,1-7H3,(H,29,31)/t25-/m0/s1 |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 4.44 |
experimental value |
| 4.60370000000002 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set) |
| 4.87078947368421 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag) |