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:	h180tr
	Name:	CHEMBL5173771
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C20H27N3O4/c24-19(21-26)9-3-1-2-6-10-23-15-17(16-7-4-5-8-18(16)23)20(25)22-11-13-27-14-12-22/h4-5,7-8,15,26H,1-3,6,9-14H2,(H,21,24)

Properties

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

Value	Source or prediction
8.12	experimental value
7.94839999999995	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
7.6	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)