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:	r172tr
	Name:	CHEMBL3704377
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C32H34N6O3S2/c1-20-28(43-30(34-20)21-9-11-33-12-10-21)31(40)38-13-3-6-26(38)22-4-2-5-23(18-22)29(39)36-32-35-25-8-7-24(19-27(25)42-32)37-14-16-41-17-15-37/h2,4-5,9-12,18,24,26H,3,6-8,13-17,19H2,1H3,(H,35,36,39)/t24-,26+/m0/s1

Properties

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

Value	Source or prediction
7.54	experimental value
7.75667999999997	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.10134715025905	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)