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:	r37tr
	Name:	CHEMBL3689450
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C27H33N5O2/c1-27(2,3)34-26(33)18-32-12-10-20-13-19(6-9-25(20)32)16-31-11-4-5-23(17-31)29-22-7-8-24-21(14-22)15-28-30-24/h6-10,12-15,23,29H,4-5,11,16-18H2,1-3H3,(H,28,30)

Properties

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

Value	Source or prediction
5.69	experimental value
6.07398000000001	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.72220430107526	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)