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:	h94tr
	Name:	CHEMBL5208188
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C23H23N3O/c1-2-24-25-23(27)18-13-11-17(12-14-18)16-26-21-9-5-3-7-19(21)15-20-8-4-6-10-22(20)26/h3-14,24H,2,15-16H2,1H3,(H,25,27)

Properties

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

Value	Source or prediction
6.63	experimental value
6.59496666666669	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
6.54524193548388	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)