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:	h199tr
	Name:	CHEMBL4568168
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C26H33NO8/c1-31-21-13-11-18(15-22(21)35-14-8-6-5-7-9-25(29)27-30)10-12-20(28)19-16-23(32-2)26(34-4)24(17-19)33-3/h10-13,15-17,30H,5-9,14H2,1-4H3,(H,27,29)/b12-10+

Properties

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

Value	Source or prediction
8.34	experimental value
7.82483333333332	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
7.01905982905983	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)