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:	h198tr
	Name:	CHEMBL5171482
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C26H34BrN3O3/c27-21-7-6-18-14-23(30(22(18)15-21)8-4-2-1-3-5-24(31)29-33)26(32)28-25-19-10-16-9-17(12-19)13-20(25)11-16/h6-7,14-17,19-20,25,33H,1-5,8-13H2,(H,28,32)(H,29,31)

Properties

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

Value	Source or prediction
8.33	experimental value
8.23309999999997	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
8.0174193548387	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)