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:	h12tr
	Name:	CHEMBL5183909
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C27H18Cl2FN3O4S/c28-20-10-5-17(12-21(20)29)23-13-22(16-3-6-18(30)7-4-16)32-33(23)25(34)14-37-19-8-1-15(2-9-19)11-24-26(35)31-27(36)38-24/h1-12,23H,13-14H2,(H,31,35,36)/b24-11+

Properties

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

Value	Source or prediction
4.89	experimental value
4.90126666666668	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
4.91725806451613	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)