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:	r30tr
	Name:	CHEMBL3689350
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C20H23N5O/c1-14(26)22-17-4-2-15(3-5-17)12-25-9-8-19(13-25)23-18-6-7-20-16(10-18)11-21-24-20/h2-7,10-11,19,23H,8-9,12-13H2,1H3,(H,21,24)(H,22,26)

Properties

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

Value	Source or prediction
5.56	experimental value
5.74995999999996	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.11543859649122	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)