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:	r240tr
	Name:	CHEMBL3680708
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C29H27N3O3/c1-32-12-11-20-7-9-26(15-25(20)18-32)31-29(35)23-4-2-3-19(13-23)17-30-28(34)24-6-5-22-16-27(33)10-8-21(22)14-24/h2-10,13-16,33H,11-12,17-18H2,1H3,(H,30,34)(H,31,35)

Properties

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

Value	Source or prediction
8.7	experimental value
8.53583999999993	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.28335025380709	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)