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:	h48tr
	Name:	CHEMBL3287250
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C16H22N4O3S2/c1-10(2)9-11-13(19-16(25-11)15-18-7-8-24-15)14(22)17-6-4-3-5-12(21)20-23/h7-8,10,23H,3-6,9H2,1-2H3,(H,17,22)(H,20,21)

Properties

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

Value	Source or prediction
5.92	experimental value
5.71050000000001	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
5.39184873949579	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)