10967/270 - QDB Compounds

QsarDB Repository

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:r220tr
Name:CHEMBL3680695
Description:
Labels:Training, set
CAS:
InChi Code:InChI=1S/C28H27N5O2/c1-33-11-10-20-8-9-26(14-24(20)18-33)32-28(35)22-6-2-4-19(12-22)15-29-27(34)23-7-3-5-21(13-23)25-16-30-31-17-25/h2-9,12-14,16-17H,10-11,15,18H2,1H3,(H,29,34)(H,30,31)(H,32,35)

Properties

pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]

ValueSource or prediction
8.29

experimental value
8.2729133333333

RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.24227188081937

RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)