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:	h106tr
	Name:	CHEMBL3287268
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C17H22N4O3S2/c1-11(2)6-7-12-14(20-17(26-12)16-19-9-10-25-16)15(23)18-8-4-3-5-13(22)21-24/h6-7,9-11,24H,3-5,8H2,1-2H3,(H,18,23)(H,21,22)/b7-6+

Properties

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

Value	Source or prediction
6.78	experimental value
6.59699999999998	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
6.25714285714285	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)