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:	h61tr
	Name:	CHEMBL3891112
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C20H20N4O3S2/c25-16(24-27)8-4-5-11-21-18(26)17-15(10-9-14-6-2-1-3-7-14)29-20(23-17)19-22-12-13-28-19/h1-3,6-7,9-10,12-13,27H,4-5,8,11H2,(H,21,26)(H,24,25)/b10-9+

Properties

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

Value	Source or prediction
6.11	experimental value
6.2098333333333	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
6.40077669902912	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)