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:	h73tr
	Name:	CHEMBL3287258
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C18H17FN4O3S2/c19-12-6-4-11(5-7-12)15-14(22-18(28-15)17-21-9-10-27-17)16(25)20-8-2-1-3-13(24)23-26/h4-7,9-10,26H,1-3,8H2,(H,20,25)(H,23,24)

Properties

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

Value	Source or prediction
6.3	experimental value
6.18899999999997	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
5.98584905660377	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)