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:	h72tr
	Name:	CHEMBL3939120
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C17H24N4O3S2/c1-11(2)10-12-14(20-17(26-12)16-19-8-9-25-16)15(23)18-7-5-3-4-6-13(22)21-24/h8-9,11,24H,3-7,10H2,1-2H3,(H,18,23)(H,21,22)

Properties

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

Value	Source or prediction
6.3	experimental value
6.06659999999998	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
5.70153846153845	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)