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:	h132tr
	Name:	CHEMBL5431600
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C17H21N3O4S/c1-24-13-8-6-12(7-9-13)14-11-19-17(25-14)16(22)18-10-4-2-3-5-15(21)20-23/h6-9,11,23H,2-5,10H2,1H3,(H,18,22)(H,20,21)

Properties

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

Value	Source or prediction
7.28	experimental value
7.43373333333333	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
7.77063829787234	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)