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:	h91tr
	Name:	CHEMBL5205184
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C24H25N3O/c1-2-25-26-24(28)21-13-11-18(12-14-21)17-27-22-9-5-3-7-19(22)15-16-20-8-4-6-10-23(20)27/h3-14,25H,2,15-17H2,1H3,(H,26,28)

Properties

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

Value	Source or prediction
6.6	experimental value
6.70239999999998	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
6.87185840707964	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)