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:r206ts
Name:CHEMBL3680725
Description:
Labels:Test, set
CAS:
InChi Code:InChI=1S/C28H25N5O2/c1-33-10-9-20-7-8-24(13-23(20)17-33)31-27(34)22-4-2-3-19(11-22)16-30-28(35)26-14-21-6-5-18(15-29)12-25(21)32-26/h2-8,11-14,32H,9-10,16-17H2,1H3,(H,30,35)(H,31,34)

Properties

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

ValueSource or prediction
8.09

experimental value
8.94835999999992

RF-ROCK2: QSAR model for ROCK2 inhibition (Test set)