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:	h171tr
	Name:	CHEMBL4442355
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C31H30N4O5/c1-38-22-12-10-21(11-13-22)30-31-24(23-6-3-4-7-25(23)33-31)19-28(34-30)32-16-5-17-40-26-14-8-20(18-27(26)39-2)9-15-29(36)35-37/h3-4,6-15,18-19,33,37H,5,16-17H2,1-2H3,(H,32,34)(H,35,36)/b15-9+

Properties

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

Value	Source or prediction
7.89	experimental value
7.58086666666669	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
7.0545045045045	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)