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:	h216tr
	Name:	CHEMBL5189457
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C23H26ClN3O3/c24-18-12-10-17(11-13-18)15-25-23(29)20-16-27(21-8-5-4-7-19(20)21)14-6-2-1-3-9-22(28)26-30/h4-5,7-8,10-13,16,30H,1-3,6,9,14-15H2,(H,25,29)(H,26,28)

Properties

pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]

Value	Source or prediction
8.81	experimental value
8.40656666666664	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
7.7843220338983	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)