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:	r157tr
	Name:	CHEMBL599163
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C19H26N6O/c26-14-13-23-9-11-25(12-10-23)19-18(24-7-1-2-8-24)21-15-17(22-19)16-3-5-20-6-4-16/h3-6,15,26H,1-2,7-14H2

Properties

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

Value	Source or prediction
7.41	experimental value
6.90711999999996	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.02082872928177	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)