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:	r232tr
	Name:	CHEMBL3700978
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C30H31N5O3S/c1-34(2)22-10-12-24-26(17-22)39-30(32-24)33-28(37)20-6-3-5-19(16-20)25-7-4-14-35(25)29(38)21-8-11-23-18(15-21)9-13-27(36)31-23/h3,5-6,8-9,11,13,15-16,22,25H,4,7,10,12,14,17H2,1-2H3,(H,31,36)(H,32,33,37)/t22-,25+/m0/s1

Properties

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

Value	Source or prediction
8.44	experimental value
8.46548000000001	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.5096174863388	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)