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:	r141tr
	Name:	CHEMBL3689418
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C20H24N4/c1-15-4-6-16(7-5-15)13-24-10-2-3-19(14-24)22-18-8-9-20-17(11-18)12-21-23-20/h4-9,11-12,19,22H,2-3,10,13-14H2,1H3,(H,21,23)/t19-/m0/s1

Properties

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

Value	Source or prediction
7.2	experimental value
6.88479999999996	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.38341968911916	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)