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:	r99tr
	Name:	CHEMBL592709
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C25H26ClN3O3/c1-29(2)16-17-7-10-21(11-8-17)28-25(31)19-6-4-5-18(13-19)15-27-24(30)20-9-12-23(32-3)22(26)14-20/h4-14H,15-16H2,1-3H3,(H,27,30)(H,28,31)

Properties

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

Value	Source or prediction
6.64	experimental value
6.57211999999997	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.4641450777202	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)