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:	h69tr
	Name:	CHEMBL3968356
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C19H27N5O5S2/c1-19(2,3)29-18(27)21-9-15-22-13(11-30-15)17-23-12(10-31-17)16(26)20-8-6-4-5-7-14(25)24-28/h10-11,28H,4-9H2,1-3H3,(H,20,26)(H,21,27)(H,24,25)

Properties

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

Value	Source or prediction
6.25	experimental value
6.17346666666665	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
6.05206896551724	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)