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:	h163tr
	Name:	CHEMBL5090786
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C21H21N3O4/c1-28-17-7-8-19-18(12-17)16(13-23-19)10-11-22-21(26)15-5-2-14(3-6-15)4-9-20(25)24-27/h2-9,12-13,23,27H,10-11H2,1H3,(H,22,26)(H,24,25)/b9-4+

Properties

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

Value	Source or prediction
7.72	experimental value
7.4567	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
7.00837837837838	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)