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:	h156tr
	Name:	CHEMBL141502
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C21H23N3O3/c1-27-18-7-8-20-19(12-18)17(14-23-20)10-11-22-13-16-4-2-15(3-5-16)6-9-21(25)24-26/h2-9,12,14,22-23,26H,10-11,13H2,1H3,(H,24,25)/b9-6+

Properties

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

Value	Source or prediction
7.67	experimental value
7.51196666666669	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
7.20059405940594	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)