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:	r307tr
	Name:	CHEMBL3680738
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C26H25N5O2S/c1-31-10-9-18-5-6-22(12-20(18)16-31)30-25(32)19-4-2-3-17(11-19)13-27-26(33)24-8-7-23(34-24)21-14-28-29-15-21/h2-8,11-12,14-15H,9-10,13,16H2,1H3,(H,27,33)(H,28,29)(H,30,32)

Properties

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

Value	Source or prediction
9.77	experimental value
8.38973999999999	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.21262886597938	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)