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:	r87tr
	Name:	CHEMBL597126
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C26H27N3O4/c1-32-23-9-7-20(14-24(23)33-2)25(30)28-15-17-4-3-5-19(12-17)26(31)29-22-8-6-21-16-27-11-10-18(21)13-22/h3-9,12-14,27H,10-11,15-16H2,1-2H3,(H,28,30)(H,29,31)

Properties

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

Value	Source or prediction
6.5	experimental value
7.17649999999999	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.37916666666666	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)