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:	h150tr
	Name:	CHEMBL5189990
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C20H21N5O2/c1-2-23-25-19(26)16-10-8-14(9-11-16)13-22-20(27)24-17-7-3-5-15-6-4-12-21-18(15)17/h3-12,23H,2,13H2,1H3,(H,25,26)(H2,22,24,27)

Properties

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

Value	Source or prediction
7.47	experimental value
7.00633333333334	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
6.18203703703704	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)