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:	r142tr
	Name:	CHEMBL3689389
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C21H22N4/c1-2-16-5-3-6-17(11-16)14-25-10-4-7-20(15-25)23-19-8-9-21-18(12-19)13-22-24-21/h1,3,5-6,8-9,11-13,20,23H,4,7,10,14-15H2,(H,22,24)

Properties

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

Value	Source or prediction
7.24	experimental value
7.07123999999992	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.71262499999999	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)