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:	r106tr
	Name:	CHEMBL591355
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C25H26ClN5O3/c1-31(2)15-16-6-8-19(9-7-16)29-24(33)18-5-3-4-17(12-18)14-28-25(34)30-20-10-11-21(23(27)32)22(26)13-20/h3-13H,14-15H2,1-2H3,(H2,27,32)(H,29,33)(H2,28,30,34)

Properties

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

Value	Source or prediction
6.75	experimental value
7.11296999999998	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
7.74717032967032	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)