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:	h6tr
	Name:	CHEMBL3287017
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C16H21N5O4S2/c1-9(2)13(15(24)17-5-3-4-12(22)21-25)20-14(23)10-7-27-16(19-10)11-6-26-8-18-11/h6-9,13,25H,3-5H2,1-2H3,(H,17,24)(H,20,23)(H,21,22)/t13-/m0/s1

Properties

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

Value	Source or prediction
4.53	experimental value
5.26299999999998	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
6.37789915966386	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)