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:	h147tr
	Name:	CHEMBL5420058
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C18H23N3O4/c22-16(21-24)11-7-2-1-3-8-12-19-17(23)18-20-13-15(25-18)14-9-5-4-6-10-14/h4-6,9-10,13,24H,1-3,7-8,11-12H2,(H,19,23)(H,21,22)

Properties

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

Value	Source or prediction
7.44	experimental value
7.63646666666668	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
7.95252173913043	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)