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:	r31tr
	Name:	CHEMBL3689380
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C20H21N5/c21-11-15-3-5-16(6-4-15)13-25-9-1-2-19(14-25)23-18-7-8-20-17(10-18)12-22-24-20/h3-8,10,12,19,23H,1-2,9,13-14H2,(H,22,24)

Properties

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

Value	Source or prediction
5.56	experimental value
5.80415999999996	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.24971751412429	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)