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:	h151tr
	Name:	CHEMBL5072502
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C29H29N3O6/c1-37-23-9-10-25-24(16-23)22(17-30-25)13-14-32(18-20-3-7-21(8-4-20)29(35)31-36)28(34)12-6-19-5-11-26(33)27(15-19)38-2/h3-12,15-17,30,33,36H,13-14,18H2,1-2H3,(H,31,35)/b12-6+

Properties

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

Value	Source or prediction
7.51	experimental value
7.81063333333335	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
8.34509259259259	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)