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:	r163tr
	Name:	CHEMBL3689400
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C20H24N4O/c1-14-4-5-15(9-20(14)25)12-24-8-2-3-18(13-24)22-17-6-7-19-16(10-17)11-21-23-19/h4-7,9-11,18,22,25H,2-3,8,12-13H2,1H3,(H,21,23)

Properties

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

Value	Source or prediction
7.5	experimental value
7.00164	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.10793296089386	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)