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:	r228tr
	Name:	CHEMBL3680762
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C29H27N9O3/c1-37-13-12-19-10-11-23(15-22(19)17-37)32-28(39)21-9-5-6-18(14-21)16-31-29(40)24-25(20-7-3-2-4-8-20)38(36-33-24)27-26(30)34-41-35-27/h2-11,14-15H,12-13,16-17H2,1H3,(H2,30,34)(H,31,40)(H,32,39)

Properties

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

Value	Source or prediction
8.41	experimental value
8.59617999999994	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.92716666666666	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)