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:	r114tr
	Name:	CHEMBL3689403
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C18H18Cl2N4/c19-16-3-1-12(7-17(16)20)10-24-6-5-15(11-24)22-14-2-4-18-13(8-14)9-21-23-18/h1-4,7-9,15,22H,5-6,10-11H2,(H,21,23)

Properties

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

Value	Source or prediction
6.81	experimental value
6.71091999999995	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.5478835978836	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)