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:	r111tr
	Name:	CHEMBL590811
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C25H25N5O2/c1-30(2)17-19-8-12-22(13-9-19)28-24(31)21-5-3-4-20(14-21)16-27-25(32)29-23-10-6-18(15-26)7-11-23/h3-14H,16-17H2,1-2H3,(H,28,31)(H2,27,29,32)

Properties

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

Value	Source or prediction
6.8	experimental value
6.84670000000002	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.93267045454545	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)