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:	r52tr
	Name:	CHEMBL3689456
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C22H28N4O2/c1-16(27)15-28-21-6-2-4-17(10-21)13-26-9-3-5-20(14-26)24-19-7-8-22-18(11-19)12-23-25-22/h2,4,6-8,10-12,16,20,24,27H,3,5,9,13-15H2,1H3,(H,23,25)/t16-,20+/m1/s1

Properties

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

Value	Source or prediction
5.96	experimental value
6.0807	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.29342541436462	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)