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:	h175tr
	Name:	CHEMBL5192298
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C25H33N3O3/c29-23(27-31)8-2-1-5-9-28-15-21(20-6-3-4-7-22(20)28)25(30)26-24-18-11-16-10-17(13-18)14-19(24)12-16/h3-4,6-7,15-19,24,31H,1-2,5,8-14H2,(H,26,30)(H,27,29)

Properties

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

Value	Source or prediction
7.98	experimental value
8.08033333333334	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
8.2780198019802	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)