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:	h214tr
	Name:	CHEMBL5185898
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C24H35N3O3/c28-23(26-30)16-8-4-5-11-17-27-18-21(20-14-9-10-15-22(20)27)24(29)25-19-12-6-2-1-3-7-13-19/h9-10,14-15,18-19,30H,1-8,11-13,16-17H2,(H,25,29)(H,26,28)

Properties

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

Value	Source or prediction
8.74	experimental value
8.43596666666665	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
7.98619834710744	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)