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:	h100tr
	Name:	CHEMBL3968861
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C21H22N4O3S2/c26-16(25-28)8-4-5-11-22-19(27)17-18(14-9-10-14)30-21(24-17)20-23-15(12-29-20)13-6-2-1-3-7-13/h1-3,6-7,12,14,28H,4-5,8-11H2,(H,22,27)(H,25,26)

Properties

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

Value	Source or prediction
6.73	experimental value
6.5474	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
6.27349999999999	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)