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:	h207tr
	Name:	CHEMBL5413000
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C18H23N3O4S/c1-25-14-9-6-5-8-13(14)15-12-20-18(26-15)17(23)19-11-7-3-2-4-10-16(22)21-24/h5-6,8-9,12,24H,2-4,7,10-11H2,1H3,(H,19,23)(H,21,22)

Properties

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

Value	Source or prediction
8.56	experimental value
8.45206666666664	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
8.26563636363637	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)