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:	h82tr
	Name:	CHEMBL3287266
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C15H18N4O3S2/c1-2-5-10-12(18-15(24-10)14-17-8-9-23-14)13(21)16-7-4-3-6-11(20)19-22/h2,5,8-9,22H,3-4,6-7H2,1H3,(H,16,21)(H,19,20)/b5-2+

Properties

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

Value	Source or prediction
6.42	experimental value
6.46343333333335	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
6.52593495934959	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)