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:	h169tr
	Name:	CHEMBL5089854
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C20H23N3O4S/c24-18(23-27)12-7-13-28-14-17(20(26)21-16-10-5-2-6-11-16)22-19(25)15-8-3-1-4-9-15/h1-6,8-11,17,27H,7,12-14H2,(H,21,26)(H,22,25)(H,23,24)/t17-/m0/s1

Properties

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

Value	Source or prediction
7.86	experimental value
7.53229999999998	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
6.96627272727273	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)