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:	h162tr
	Name:	CHEMBL5173462
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C25H34N2OS/c28-25(26-24-19-12-17-11-18(14-19)15-20(24)13-17)22-16-27(9-5-1-2-6-10-29)23-8-4-3-7-21(22)23/h3-4,7-8,16-20,24,29H,1-2,5-6,9-15H2,(H,26,28)

Properties

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

Value	Source or prediction
7.72	experimental value
7.46310000000001	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
6.89129032258064	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)