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:	r153tr
	Name:	CHEMBL3689440
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C21H23N5/c1-2-19(24-18-4-6-21-17(11-18)12-23-25-21)14-26(9-1)13-15-3-5-20-16(10-15)7-8-22-20/h3-8,10-12,19,22,24H,1-2,9,13-14H2,(H,23,25)

Properties

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

Value	Source or prediction
7.37	experimental value
7.24609999999994	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
7.02391061452513	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)