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:	h177tr
	Name:	CHEMBL3911545
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C17H22N4O3S2/c22-12(21-24)5-3-1-2-4-8-18-15(23)13-14(11-6-7-11)26-17(20-13)16-19-9-10-25-16/h9-11,24H,1-8H2,(H,18,23)(H,21,22)

Properties

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

Value	Source or prediction
8	experimental value
7.55183333333332	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
6.78873873873874	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)