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:	r211tr
	Name:	CHEMBL3704376
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C32H33N5O4S/c38-29-11-7-20-17-23(6-9-25(20)33-29)31(40)37-12-2-5-27(37)21-3-1-4-22(18-21)30(39)35-32-34-26-10-8-24(19-28(26)42-32)36-13-15-41-16-14-36/h1,3-4,6-7,9,11,17-18,24,27H,2,5,8,10,12-16,19H2,(H,33,38)(H,34,35,39)/t24-,27+/m0/s1

Properties

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

Value	Source or prediction
8.15	experimental value
8.19782000000004	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.27924324324325	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)