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:	h42tr
	Name:	CHEMBL5207734
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C19H19N5O2/c1-2-21-24-18(25)14-8-10-15(11-9-14)22-19(26)23-16-7-3-5-13-6-4-12-20-17(13)16/h3-12,21H,2H2,1H3,(H,24,25)(H2,22,23,26)

Properties

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

Value	Source or prediction
5.82	experimental value
6.22579999999999	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
7.07505154639176	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)