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:	h64tr
	Name:	CHEMBL3959685
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C14H16N4O2S3/c1-2-9-11(18-14(23-9)13-17-6-7-22-13)12(20)16-5-3-4-15-10(19)8-21/h2,6-7,21H,1,3-5,8H2,(H,15,19)(H,16,20)

Properties

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

Value	Source or prediction
6.16	experimental value
6.21840000000002	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
6.32073394495412	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)