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:	r66tr
	Name:	CHEMBL3689369
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C20H24N4O/c25-14-16-5-3-15(4-6-16)12-24-9-1-2-19(13-24)22-18-7-8-20-17(10-18)11-21-23-20/h3-8,10-11,19,22,25H,1-2,9,12-14H2,(H,21,23)

Properties

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

Value	Source or prediction
6.23	experimental value
6.49304	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.91499999999999	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)