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:	h111tr
	Name:	CHEMBL5200361
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C21H20N4O/c1-2-23-24-21(26)16-9-7-15(8-10-16)14-25-19-6-4-3-5-17(19)18-13-22-12-11-20(18)25/h3-13,23H,2,14H2,1H3,(H,24,26)

Properties

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

Value	Source or prediction
6.96	experimental value
6.99903333333335	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
7.06271929824562	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)