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:	r126tr
	Name:	CHEMBL3689401
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C23H28N4O3/c1-2-29-23(28)16-30-21-7-3-5-17(11-21)14-27-10-4-6-20(15-27)25-19-8-9-22-18(12-19)13-24-26-22/h3,5,7-9,11-13,20,25H,2,4,6,10,14-16H2,1H3,(H,24,26)

Properties

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

Value	Source or prediction
7.06	experimental value
6.68589999999997	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.09582474226804	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)