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:	h79tr
	Name:	CHEMBL5184034
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C22H25N3O/c1-2-23-24-22(26)17-13-11-16(12-14-17)15-25-20-9-5-3-7-18(20)19-8-4-6-10-21(19)25/h3,5,7,9,11-14,23H,2,4,6,8,10,15H2,1H3,(H,24,26)

Properties

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

Value	Source or prediction
6.34	experimental value
6.68123333333331	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
7.17909836065574	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)