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:	h118tr
	Name:	CHEMBL4752015
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C17H19N3O2/c1-2-19-20-17(22)15-10-8-13(9-11-15)12-18-16(21)14-6-4-3-5-7-14/h3-11,19H,2,12H2,1H3,(H,18,21)(H,20,22)

Properties

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

Value	Source or prediction
7.11	experimental value
7.04169999999997	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
6.90911764705882	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)