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:	r45tr
	Name:	CHEMBL3689366
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C20H21F3N4O/c21-20(22,23)28-18-6-3-14(4-7-18)12-27-9-1-2-17(13-27)25-16-5-8-19-15(10-16)11-24-26-19/h3-8,10-11,17,25H,1-2,9,12-13H2,(H,24,26)

Properties

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

Value	Source or prediction
5.79	experimental value
6.03558916666664	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.42624136442142	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)