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:	r72tr
	Name:	CHEMBL3689361
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C21H26N4S/c1-2-26-20-8-5-16(6-9-20)14-25-11-3-4-19(15-25)23-18-7-10-21-17(12-18)13-22-24-21/h5-10,12-13,19,23H,2-4,11,14-15H2,1H3,(H,22,24)

Properties

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

Value	Source or prediction
6.28	experimental value
6.1838466666667	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.03840871021776	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)