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:	h93tr
	Name:	CHEMBL5187827
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C26H36N2OS/c29-26(27-25-20-13-18-12-19(15-20)16-21(25)14-18)23-17-28(10-6-2-1-3-7-11-30)24-9-5-4-8-22(23)24/h4-5,8-9,17-21,25,30H,1-3,6-7,10-16H2,(H,27,29)

Properties

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

Value	Source or prediction
6.63	experimental value
6.95103333333337	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
7.59310000000001	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)