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:	h45tr
	Name:	CHEMBL3933987
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C18H22N4O3S2/c23-13(22-25)6-1-2-9-19-16(24)14-15(10-7-8-10)27-18(21-14)17-20-11-4-3-5-12(11)26-17/h10,25H,1-9H2,(H,19,24)(H,22,23)

Properties

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

Value	Source or prediction
5.89	experimental value
6.09596666666668	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
6.38431999999999	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)