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:	h52tr
	Name:	CHEMBL3287023
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C12H14N4O3S2/c17-9(16-19)3-1-2-4-13-10(18)8-7-21-12(15-8)11-14-5-6-20-11/h5-7,19H,1-4H2,(H,13,18)(H,16,17)

Properties

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

Value	Source or prediction
5.96	experimental value
6.09610000000001	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
6.34158878504672	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)