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:	r196tr
	Name:	CHEMBL3700971
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C28H34N4O4S/c1-5-6-10-21(29-26(33)20-11-12-23(35-3)24(16-20)36-4)18-8-7-9-19(15-18)27(34)31-28-30-22-13-14-32(2)17-25(22)37-28/h7-9,11-12,15-16,21H,5-6,10,13-14,17H2,1-4H3,(H,29,33)(H,30,31,34)/t21-/m1/s1

Properties

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

Value	Source or prediction
7.96	experimental value
8.01354000000002	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.10015706806282	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)