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:	r100tr
	Name:	CHEMBL599792
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C26H29N3O4/c1-29(2)17-18-8-11-22(12-9-18)28-26(31)20-7-5-6-19(14-20)16-27-25(30)21-10-13-23(32-3)24(15-21)33-4/h5-15H,16-17H2,1-4H3,(H,27,30)(H,28,31)

Properties

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

Value	Source or prediction
6.64	experimental value
6.58559999999998	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.50534653465347	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)