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:	r46tr
	Name:	CHEMBL3689452
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C23H27N5O/c29-11-10-28-9-7-18-12-17(3-6-23(18)28)15-27-8-1-2-21(16-27)25-20-4-5-22-19(13-20)14-24-26-22/h3-7,9,12-14,21,25,29H,1-2,8,10-11,15-16H2,(H,24,26)

Properties

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

Value	Source or prediction
5.83	experimental value
5.96659999999995	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.20119565217391	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)