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:	r129tr
	Name:	CHEMBL3238163
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C22H33N7O/c1-26(2)16-19(30)17-27-11-13-29(14-12-27)22-21(28-9-3-4-10-28)24-15-20(25-22)18-5-7-23-8-6-18/h5-8,15,19,30H,3-4,9-14,16-17H2,1-2H3

Properties

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

Value	Source or prediction
7.12	experimental value
6.76793999999994	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.1474585635359	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)