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:	h172tr
	Name:	CHEMBL5403601
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C16H19N3O4/c20-14(19-22)9-5-2-6-10-17-15(21)16-18-11-13(23-16)12-7-3-1-4-8-12/h1,3-4,7-8,11,22H,2,5-6,9-10H2,(H,17,21)(H,19,20)

Properties

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

Value	Source or prediction
7.95	experimental value
7.6716	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
7.25975206611571	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)