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:	r91tr
	Name:	CHEMBL3689424
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C22H28N4O2/c27-10-3-11-28-21-6-1-4-17(12-21)15-26-9-2-5-20(16-26)24-19-7-8-22-18(13-19)14-23-25-22/h1,4,6-8,12-14,20,24,27H,2-3,5,9-11,15-16H2,(H,23,25)

Properties

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

Value	Source or prediction
6.56	experimental value
6.32789999999997	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
5.94597883597884	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)