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:	r199tr
	Name:	CHEMBL3700940
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C30H32N6O2S2/c1-18-26(40-28(32-18)19-11-13-31-14-12-19)29(38)36-15-5-8-24(36)20-6-4-7-21(16-20)27(37)34-30-33-23-10-9-22(35(2)3)17-25(23)39-30/h4,6-7,11-14,16,22,24H,5,8-10,15,17H2,1-3H3,(H,33,34,37)/t22-,24+/m0/s1

Properties

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

Value	Source or prediction
8	experimental value
8.14092	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.37679144385027	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)