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:	h108tr
	Name:	CHEMBL5188941
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C26H26N4O3/c1-2-27-28-24(31)21-14-12-20(13-15-21)18-30-23-11-7-6-10-22(23)25(32)29(26(30)33)17-16-19-8-4-3-5-9-19/h3-15,27H,2,16-18H2,1H3,(H,28,31)

Properties

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

Value	Source or prediction
6.84	experimental value
6.85069999999997	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
6.86999999999999	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)