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:	h102tr
	Name:	CHEMBL3287267
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C14H16N4O3S2/c1-2-9-11(17-14(23-9)13-16-7-8-22-13)12(20)15-6-4-3-5-10(19)18-21/h2,7-8,21H,1,3-6H2,(H,15,20)(H,18,19)

Properties

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

Value	Source or prediction
6.75	experimental value
6.5914	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
6.2835294117647	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)