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: | r180tr | |
|---|---|---|
| Name: | CHEMBL3700915 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C31H33N5O2/c32-22-24-6-3-9-28(20-24)34-31(38)36-18-5-10-29(36)25-7-4-8-26(21-25)30(37)33-27-13-11-23(12-14-27)15-19-35-16-1-2-17-35/h3-4,6-9,11-14,20-21,29H,1-2,5,10,15-19H2,(H,33,37)(H,34,38)/t29-/m1/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.72 |
experimental value |
| 7.63953999999995 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Training set) |
| 7.48610465116279 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag) |