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:	r216tr
	Name:	CHEMBL3704375
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C31H33N7O4S/c32-28(39)21-6-9-27-33-24(18-37(27)17-21)30(41)38-10-2-5-25(38)19-3-1-4-20(15-19)29(40)35-31-34-23-8-7-22(16-26(23)43-31)36-11-13-42-14-12-36/h1,3-4,6,9,15,17-18,22,25H,2,5,7-8,10-14,16H2,(H2,32,39)(H,34,35,40)/t22-,25+/m0/s1

Properties

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

Value	Source or prediction
8.17	experimental value
8.19684000000002	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.2410052910053	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)