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:	h96tr
	Name:	CHEMBL5426471
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C16H19N3O5/c1-23-12-7-5-11(6-8-12)13-10-18-16(24-13)15(21)17-9-3-2-4-14(20)19-22/h5-8,10,22H,2-4,9H2,1H3,(H,17,21)(H,19,20)

Properties

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

Value	Source or prediction
6.71	experimental value
6.98903333333335	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
7.47798165137615	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)