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:	h43tr
	Name:	CHEMBL3929797
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C20H29N5O5S2/c1-20(2,3)30-19(28)22-10-16-23-14(12-31-16)18-24-13(11-32-18)17(27)21-9-7-5-4-6-8-15(26)25-29/h11-12,29H,4-10H2,1-3H3,(H,21,27)(H,22,28)(H,25,26)

Properties

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

Value	Source or prediction
5.85	experimental value
5.99816666666664	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
6.21434426229508	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)