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:	r105tr
	Name:	CHEMBL3689394
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C21H24N4O2/c1-2-18(23-17-4-5-19-16(11-17)12-22-24-19)14-25(7-1)13-15-3-6-20-21(10-15)27-9-8-26-20/h3-6,10-12,18,23H,1-2,7-9,13-14H2,(H,22,24)

Properties

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

Value	Source or prediction
6.72	experimental value
6.58095999999996	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.36710659898477	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)