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:	r24tr
	Name:	CHEMBL3689471
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C21H20N4/c22-12-16-3-1-4-17(11-16)14-25-10-8-19(15-25)24-21-6-2-5-18-13-23-9-7-20(18)21/h1-7,9,11,13,19,24H,8,10,14-15H2

Properties

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

Value	Source or prediction
5.44	experimental value
5.96442000000001	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.7642929292929	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)