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:	r121tr
	Name:	CHEMBL3689368
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C21H26N4/c1-15-5-6-17(16(2)10-15)13-25-9-3-4-20(14-25)23-19-7-8-21-18(11-19)12-22-24-21/h5-8,10-12,20,23H,3-4,9,13-14H2,1-2H3,(H,22,24)

Properties

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

Value	Source or prediction
6.97	experimental value
6.78406999999995	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.48831606217615	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)