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:	r70tr
	Name:	CHEMBL3689365
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C22H26N4/c1-3-16(11-18(4-1)17-6-7-17)14-26-10-2-5-21(15-26)24-20-8-9-22-19(12-20)13-23-25-22/h1,3-4,8-9,11-13,17,21,24H,2,5-7,10,14-15H2,(H,23,25)

Properties

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

Value	Source or prediction
6.26	experimental value
6.31366000000003	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.41073033707866	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)