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:	h49tr
	Name:	CHEMBL3287022
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C13H16N4O3S2/c1-8-15-10(7-21-8)13-16-9(6-22-13)12(19)14-5-3-2-4-11(18)17-20/h6-7,20H,2-5H2,1H3,(H,14,19)(H,17,18)

Properties

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

Value	Source or prediction
5.92	experimental value
6.18130000000001	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
6.6391743119266	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)