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:	r117tr
	Name:	CHEMBL3689383
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C21H26N4O2S/c1-28(26,27)15-17-5-2-4-16(10-17)13-25-9-3-6-20(14-25)23-19-7-8-21-18(11-19)12-22-24-21/h2,4-5,7-8,10-12,20,23H,3,6,9,13-15H2,1H3,(H,22,24)

Properties

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

Value	Source or prediction
6.86	experimental value
6.33703999999999	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
5.571921182266	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)