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:	h201tr
	Name:	CHEMBL5395752
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C18H23N3O4S/c1-25-14-9-7-13(8-10-14)15-12-20-18(26-15)17(23)19-11-5-3-2-4-6-16(22)21-24/h7-10,12,24H,2-6,11H2,1H3,(H,19,23)(H,21,22)

Properties

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

Value	Source or prediction
8.42	experimental value
8.34160000000002	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
8.21897435897436	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)