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:	r94tr
	Name:	CHEMBL3689460
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C22H27N5O/c1-16(28)23-12-17-4-2-5-18(10-17)14-27-9-3-6-21(15-27)25-20-7-8-22-19(11-20)13-24-26-22/h2,4-5,7-8,10-11,13,21,25H,3,6,9,12,14-15H2,1H3,(H,23,28)(H,24,26)

Properties

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

Value	Source or prediction
6.59	experimental value
6.3655	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.01139175257732	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)