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:	r88tr
	Name:	CHEMBL603162
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C25H27N5O3/c1-30(2)16-17-9-11-21(12-10-17)28-24(32)20-7-3-5-18(13-20)15-27-25(33)29-22-8-4-6-19(14-22)23(26)31/h3-14H,15-16H2,1-2H3,(H2,26,31)(H,28,32)(H2,27,29,33)

Properties

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

Value	Source or prediction
6.54	experimental value
6.79587999999997	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
7.27528735632183	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)