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:	h115tr
	Name:	CHEMBL3948298
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C16H20N4O3S2/c1-9-8-24-15(18-9)16-19-12(13(25-16)10-5-6-10)14(22)17-7-3-2-4-11(21)20-23/h8,10,23H,2-7H2,1H3,(H,17,22)(H,20,21)

Properties

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

Value	Source or prediction
7.04	experimental value
6.88336666666665	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
6.6241592920354	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)