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:	h142tr
	Name:	CHEMBL5177971
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C19H20N4O/c1-2-22-23-19(24)16-10-8-14(9-11-16)13-21-17-7-3-5-15-6-4-12-20-18(15)17/h3-12,21-22H,2,13H2,1H3,(H,23,24)

Properties

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

Value	Source or prediction
7.39	experimental value
7.17860000000002	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
6.70065217391304	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)