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:	h166tr
	Name:	CHEMBL5197503
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C15H16N6OS/c1-2-16-18-15(22)12-7-5-11(6-8-12)10-21-14(17-19-20-21)13-4-3-9-23-13/h3-9,16H,2,10H2,1H3,(H,18,22)

Properties

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

Value	Source or prediction
7.8	experimental value
7.42006666666666	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
6.77315315315316	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)