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:	h87tr
	Name:	CHEMBL3906734
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C18H22N4O3S2/c23-13(22-25)3-1-2-8-19-16(24)14-15(11-6-7-11)27-18(21-14)17-20-12(9-26-17)10-4-5-10/h9-11,25H,1-8H2,(H,19,24)(H,22,23)

Properties

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

Value	Source or prediction
6.48	experimental value
6.69523333333334	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
7.06171171171171	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)