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:	h75tr
	Name:	CHEMBL3925574
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C15H18N4O2S3/c1-2-4-10-12(19-15(24-10)14-18-7-8-23-14)13(21)17-6-3-5-16-11(20)9-22/h2,4,7-8,22H,3,5-6,9H2,1H3,(H,16,20)(H,17,21)/b4-2+

Properties

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

Value	Source or prediction
6.33	experimental value
6.21213333333332	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
6.02252173913043	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)