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:	h37tr
	Name:	CHEMBL3960364
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C21H28N4O3S2/c26-16(25-28)9-5-6-12-22-19(27)17-18(13-10-11-13)30-21(24-17)20-23-14-7-3-1-2-4-8-15(14)29-20/h13,28H,1-12H2,(H,22,27)(H,25,26)

Properties

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

Value	Source or prediction
5.75	experimental value
5.80006666666666	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
5.88907407407406	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)