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:	h30tr
	Name:	CHEMBL3952593
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C15H17N5O5S2/c21-9(19-23)3-1-2-6-16-13(22)11-12(8-4-5-8)27-15(18-11)14-17-7-10(26-14)20(24)25/h7-8,23H,1-6H2,(H,16,22)(H,19,21)

Properties

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

Value	Source or prediction
5.51	experimental value
5.85653333333333	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
6.48158878504673	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)