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:	h193tr
	Name:	CHEMBL5191345
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C25H34N4O3/c30-22(28-32)9-3-1-2-6-10-29-21-8-5-4-7-20(21)26-24(29)25(31)27-23-18-12-16-11-17(14-18)15-19(23)13-16/h4-5,7-8,16-19,23,32H,1-3,6,9-15H2,(H,27,31)(H,28,30)

Properties

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

Value	Source or prediction
8.28	experimental value
7.54426666666666	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
6.27345454545454	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)