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:	h58tr
	Name:	CHEMBL3971832
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C17H24N4O2S3/c1-11(2)9-12-14(21-17(26-12)16-20-7-8-25-16)15(23)19-6-4-3-5-18-13(22)10-24/h7-8,11,24H,3-6,9-10H2,1-2H3,(H,18,22)(H,19,23)

Properties

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

Value	Source or prediction
6.06	experimental value
6.10949999999997	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
6.195	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)