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:	h40tr
	Name:	CHEMBL3923995
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C17H24N4O3S2/c1-10(2)8-12-14(15(23)18-7-5-4-6-13(22)21-24)20-17(26-12)16-19-9-11(3)25-16/h9-10,24H,4-8H2,1-3H3,(H,18,23)(H,21,22)

Properties

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

Value	Source or prediction
5.78	experimental value
6.12123333333331	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
6.71063636363636	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)