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:	h123tr
	Name:	CHEMBL5078976
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C23H25N3O4/c1-16(27)24-12-11-19-15-26(22-9-8-20(30-2)13-21(19)22)14-18-5-3-17(4-6-18)7-10-23(28)25-29/h3-10,13,15,29H,11-12,14H2,1-2H3,(H,24,27)(H,25,28)/b10-7+

Properties

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

Value	Source or prediction
7.16	experimental value
7.13623333333335	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
7.09209523809524	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)