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:	r139tr
	Name:	CHEMBL3238166
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C19H24N8/c1-2-7-26(6-1)18-19(27-8-3-4-20-5-9-27)24-17(13-22-18)15-10-14-11-23-25-16(14)12-21-15/h10-13,20H,1-9H2,(H,23,25)

Properties

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

Value	Source or prediction
7.19	experimental value
6.96972000000001	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.62226804123711	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)