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:	r159tr
	Name:	CHEMBL3238168
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C17H20N6/c1-12-14-9-13(3-4-15(14)22-21-12)16-10-19-11-17(20-16)23-7-2-5-18-6-8-23/h3-4,9-11,18H,2,5-8H2,1H3,(H,21,22)

Properties

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

Value	Source or prediction
7.44	experimental value
7.41242	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
7.36423076923075	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)