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:	h205tr
	Name:	CHEMBL5410523
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C17H20ClN3O3S/c18-13-7-5-6-12(10-13)14-11-20-17(25-14)16(23)19-9-4-2-1-3-8-15(22)21-24/h5-7,10-11,24H,1-4,8-9H2,(H,19,23)(H,21,22)

Properties

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

Value	Source or prediction
8.44	experimental value
8.30473333333335	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
8.09899159663865	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)