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:	h141tr
	Name:	CHEMBL5440733
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C19H25N3O5/c1-26-15-9-7-8-14(12-15)16-13-21-19(27-16)18(24)20-11-6-4-2-3-5-10-17(23)22-25/h7-9,12-13,25H,2-6,10-11H2,1H3,(H,20,24)(H,22,23)

Properties

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

Value	Source or prediction
7.39	experimental value
7.34000000000001	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
7.25238532110092	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)