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:	r181tr
	Name:	CHEMBL3680743
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C25H24N6O2S/c1-30-10-9-20-22(15-30)34-24(28-20)29-23(32)17-5-2-4-16(12-17)14-27-25(33)31-11-8-19-18(13-26)6-3-7-21(19)31/h2-7,12H,8-11,14-15H2,1H3,(H,27,33)(H,28,29,32)

Properties

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

Value	Source or prediction
7.77	experimental value
7.81444	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
7.8901081081081	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)