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:	h90tr
	Name:	CHEMBL3935445
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C18H18N4O3S2/c1-10(2)9-13-14(21-18(27-13)17-19-7-8-26-17)16(24)20-12-5-3-11(4-6-12)15(23)22-25/h3-8,10,25H,9H2,1-2H3,(H,20,24)(H,22,23)

Properties

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

Value	Source or prediction
6.53	experimental value
6.42743333333332	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
6.24770642201834	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)