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:	h208tr
	Name:	CHEMBL5416448
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C17H21N3O4/c21-15(20-23)10-6-1-2-7-11-18-16(22)17-19-12-14(24-17)13-8-4-3-5-9-13/h3-5,8-9,12,23H,1-2,6-7,10-11H2,(H,18,22)(H,20,21)

Properties

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

Value	Source or prediction
8.59	experimental value
8.39323333333333	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
8.08974576271187	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)