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:	h10tr
	Name:	CHEMBL3901200
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C15H20N4O3S2/c1-9(2)8-10-12(13(21)16-5-3-4-11(20)19-22)18-15(24-10)14-17-6-7-23-14/h6-7,9,22H,3-5,8H2,1-2H3,(H,16,21)(H,19,20)

Properties

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

Value	Source or prediction
4.71	experimental value
5.15773333333335	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
5.89867256637168	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)