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:	h213tr
	Name:	CHEMBL5208269
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C26H35N3O3/c30-24(28-32)9-3-1-2-6-10-29-17-22(21-7-4-5-8-23(21)29)25(31)27-26-14-18-11-19(15-26)13-20(12-18)16-26/h4-5,7-8,17-20,32H,1-3,6,9-16H2,(H,27,31)(H,28,30)

Properties

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

Value	Source or prediction
8.72	experimental value
8.45563333333332	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
8.06991803278689	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)