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:	r12tr
	Name:	CHEMBL3689409
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C25H25ClN4O/c26-20-6-9-23(10-7-20)31-24-5-1-3-18(13-24)16-30-12-2-4-22(17-30)28-21-8-11-25-19(14-21)15-27-29-25/h1,3,5-11,13-15,22,28H,2,4,12,16-17H2,(H,27,29)

Properties

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

Value	Source or prediction
5.22	experimental value
5.80007999999996	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.77101604278075	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)