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: | h0tr | |
|---|---|---|
| Name: | CHEMBL3976630 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C29H43NO5/c1-8-29(9-2,22-12-14-24(20(3)17-22)34-16-10-11-27(32)30-33)23-13-15-25(21(4)18-23)35-19-26(31)28(5,6)7/h12-15,17-18,26,31,33H,8-11,16,19H2,1-7H3,(H,30,32)/t26-/m0/s1 |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 4.33 |
experimental value |
| 4.67309999999999 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set) |
| 5.26572727272727 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag) |