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:	r4tr
	Name:	CHEMBL3689372
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C21H26N4O2S/c1-28(26,27)15-17-6-4-16(5-7-17)13-25-10-2-3-20(14-25)23-19-8-9-21-18(11-19)12-22-24-21/h4-9,11-12,20,23H,2-3,10,13-15H2,1H3,(H,22,24)

Properties

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

Value	Source or prediction
4.93	experimental value
5.58501999999999	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.55133663366336	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)