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:	h126tr
	Name:	CHEMBL5436596
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C19H22F3N3O4/c20-19(21,22)14-9-7-13(8-10-14)15-12-24-18(29-15)17(27)23-11-5-3-1-2-4-6-16(26)25-28/h7-10,12,28H,1-6,11H2,(H,23,27)(H,25,26)

Properties

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

Value	Source or prediction
7.24	experimental value
7.45016666666666	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
7.73645669291338	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)