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:	r193tr
	Name:	CHEMBL3680724
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C27H26N6O3/c1-32-9-7-18-5-6-22(12-21(18)15-32)30-26(35)20-4-2-3-17(11-20)14-29-27(36)23-16-33-10-8-19(25(28)34)13-24(33)31-23/h2-6,8,10-13,16H,7,9,14-15H2,1H3,(H2,28,34)(H,29,36)(H,30,35)

Properties

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

Value	Source or prediction
7.96	experimental value
8.20338000000001	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.67582352941176	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)