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:	h16tr
	Name:	CHEMBL3287265
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C16H22N4O4S2/c1-16(2,23)9-10-12(19-15(26-10)14-18-7-8-25-14)13(22)17-6-4-3-5-11(21)20-24/h7-8,23-24H,3-6,9H2,1-2H3,(H,17,22)(H,20,21)

Properties

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

Value	Source or prediction
5.02	experimental value
5.41056666666665	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
6.0661607142857	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)