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:	r247tr
	Name:	CHEMBL3700975
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C29H31N7O3S/c1-34(2)20-9-10-21-24(14-20)40-29(32-21)33-27(38)18-6-3-5-17(13-18)23-7-4-12-36(23)28(39)22-16-35-15-19(26(30)37)8-11-25(35)31-22/h3,5-6,8,11,13,15-16,20,23H,4,7,9-10,12,14H2,1-2H3,(H2,30,37)(H,32,33,38)/t20-,23+/m0/s1

Properties

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

Value	Source or prediction
8.77	experimental value
8.61076000000001	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.32016949152544	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)