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:	r9tr
	Name:	CHEMBL3689371
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C25H33N5O2/c1-25(2,3)32-24(31)26-14-18-6-8-19(9-7-18)16-30-12-4-5-22(17-30)28-21-10-11-23-20(13-21)15-27-29-23/h6-11,13,15,22,28H,4-5,12,14,16-17H2,1-3H3,(H,26,31)(H,27,29)

Properties

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

Value	Source or prediction
5.18	experimental value
5.63717999999997	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.55704819277108	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)