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:	r42tr
	Name:	CHEMBL3689425
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C21H27N5O/c22-8-10-27-20-5-1-3-16(11-20)14-26-9-2-4-19(15-26)24-18-6-7-21-17(12-18)13-23-25-21/h1,3,5-7,11-13,19,24H,2,4,8-10,14-15,22H2,(H,23,25)

Properties

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

Value	Source or prediction
5.78	experimental value
5.95696933333336	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.2827537878788	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)