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:	h54tr
	Name:	CHEMBL3951347
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C33H50N2O5/c1-8-33(9-2,26-16-18-28(24(4)21-26)40-22-29(36)32(5,6)7)25-15-17-27(23(3)20-25)31(38)34-19-13-11-10-12-14-30(37)35-39/h15-18,20-21,29,36,39H,8-14,19,22H2,1-7H3,(H,34,38)(H,35,37)

Properties

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

Value	Source or prediction
5.97	experimental value
6.04503333333335	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
6.18854368932039	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)