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:	h144tr
	Name:	CHEMBL4791832
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C15H21BrN4O2S/c1-11(12-6-5-7-13(16)10-12)18-19-15(23)17-9-4-2-3-8-14(21)20-22/h5-7,10,22H,2-4,8-9H2,1H3,(H,20,21)(H2,17,19,23)/b18-11+

Properties

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

Value	Source or prediction
7.42	experimental value
7.34113333333335	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
7.20293577981652	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)