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:	r213tr
	Name:	CHEMBL3704381
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C31H32N6O3S2/c38-28(35-31-34-24-9-8-23(17-27(24)42-31)36-12-14-40-15-13-36)21-5-1-4-20(16-21)26-7-3-11-37(26)30(39)25-19-41-29(33-25)22-6-2-10-32-18-22/h1-2,4-6,10,16,18-19,23,26H,3,7-9,11-15,17H2,(H,34,35,38)/t23-,26+/m0/s1

Properties

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

Value	Source or prediction
8.16	experimental value
8.16307999999997	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.16726415094339	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)