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:	h39tr
	Name:	CHEMBL3919167
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C19H28N4O2S3/c1-13(2)11-14-16(23-19(28-14)18-22-9-10-27-18)17(25)21-8-6-4-3-5-7-20-15(24)12-26/h9-10,13,26H,3-8,11-12H2,1-2H3,(H,20,24)(H,21,25)

Properties

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

Value	Source or prediction
5.78	experimental value
6.03816666666665	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
6.47151785714286	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)