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:	r108tr
	Name:	CHEMBL3689405
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C19H19F3N4/c20-19(21,22)15-3-1-2-13(8-15)11-26-7-6-17(12-26)24-16-4-5-18-14(9-16)10-23-25-18/h1-5,8-10,17,24H,6-7,11-12H2,(H,23,25)

Properties

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

Value	Source or prediction
6.78	experimental value
6.70044000000002	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.56380434782609	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)