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:	r25tr
	Name:	CHEMBL3689472
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C22H24N4O/c1-16(27)24-19-7-5-17(6-8-19)14-26-12-10-20(15-26)25-22-4-2-3-18-13-23-11-9-21(18)22/h2-9,11,13,20,25H,10,12,14-15H2,1H3,(H,24,27)

Properties

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

Value	Source or prediction
5.44	experimental value
5.59502000000002	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
5.8635519125683	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)