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:	h67tr
	Name:	CHEMBL3963714
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C13H15N3O3S2/c17-11(16-19)5-1-2-6-14-12(18)9-8-21-13(15-9)10-4-3-7-20-10/h3-4,7-8,19H,1-2,5-6H2,(H,14,18)(H,16,17)

Properties

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

Value	Source or prediction
6.22	experimental value
6.62126666666668	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
7.36647619047618	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)