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:	h57tr
	Name:	CHEMBL221654
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C26H31N5O4/c1-31(2)20-15-13-19(14-16-20)25(33)29-22(10-4-3-5-12-23(32)30-35)26(34)28-21-11-6-8-18-9-7-17-27-24(18)21/h6-9,11,13-17,22,35H,3-5,10,12H2,1-2H3,(H,28,34)(H,29,33)(H,30,32)/t22-/m0/s1

Properties

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

Value	Source or prediction
6.03	experimental value
6.33253333333332	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
6.90269230769231	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)