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:	h129tr
	Name:	CHEMBL5429362
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C18H20F3N3O3S/c19-18(20,21)13-7-5-6-12(10-13)14-11-23-17(28-14)16(26)22-9-4-2-1-3-8-15(25)24-27/h5-7,10-11,27H,1-4,8-9H2,(H,22,26)(H,24,25)

Properties

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

Value	Source or prediction
7.27	experimental value
7.54689999999998	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
8.01837837837837	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)