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:	h55tr
	Name:	CHEMBL3287263
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C21H24N4O4S2/c26-17(25-28)8-4-5-10-22-19(27)18-16(31-21(24-18)20-23-11-13-30-20)9-12-29-14-15-6-2-1-3-7-15/h1-3,6-7,11,13,28H,4-5,8-10,12,14H2,(H,22,27)(H,25,26)

Properties

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

Value	Source or prediction
6.02	experimental value
6.11186666666665	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
6.27999999999999	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)