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:	r63tr
	Name:	CHEMBL3689482
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C21H20F3N3/c22-21(23,24)17-5-1-3-15(11-17)13-27-10-8-18(14-27)26-20-6-2-4-16-12-25-9-7-19(16)20/h1-7,9,11-12,18,26H,8,10,13-14H2

Properties

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

Value	Source or prediction
6.2	experimental value
6.15065999999996	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.05739884393062	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)