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:	h139tr
	Name:	CHEMBL4776969
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C20H23N5O4S/c26-18(24-27)12-5-2-6-13-21-20(30)23-22-19(15-8-3-1-4-9-15)16-10-7-11-17(14-16)25(28)29/h1,3-4,7-11,14,27H,2,5-6,12-13H2,(H,24,26)(H2,21,23,30)/b22-19+

Properties

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

Value	Source or prediction
7.33	experimental value
7.26916666666664	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
7.17130434782609	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)