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:	r130tr
	Name:	CHEMBL3238165
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C22H31N7O/c1-18(30)24-7-4-10-27-13-15-29(16-14-27)22-21(28-11-2-3-12-28)25-17-20(26-22)19-5-8-23-9-6-19/h5-6,8-9,17H,2-4,7,10-16H2,1H3,(H,24,30)

Properties

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

Value	Source or prediction
7.12	experimental value
7.37661999999995	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
7.78139175257731	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)