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:	h97tr
	Name:	CHEMBL3947538
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C18H26N4O2S3/c1-12(2)10-13-15(22-18(27-13)17-21-8-9-26-17)16(24)20-7-5-3-4-6-19-14(23)11-25/h8-9,12,25H,3-7,10-11H2,1-2H3,(H,19,23)(H,20,24)

Properties

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

Value	Source or prediction
6.72	experimental value
6.49176666666667	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
5.96758241758241	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)