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:	r246tr
	Name:	CHEMBL3700958
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C31H31N7O3S/c32-18-20-8-10-37-19-25(33-28(37)15-20)30(40)38-9-2-5-26(38)21-3-1-4-22(16-21)29(39)35-31-34-24-7-6-23(17-27(24)42-31)36-11-13-41-14-12-36/h1,3-4,8,10,15-16,19,23,26H,2,5-7,9,11-14,17H2,(H,34,35,39)/t23-,26+/m0/s1

Properties

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

Value	Source or prediction
8.77	experimental value
8.5698	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.20764044943821	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)