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:	h112tr
	Name:	CHEMBL221655
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C26H27N5O4/c32-23(31-35)14-3-1-2-12-21(30-26(34)22-16-18-8-4-5-11-19(18)28-22)25(33)29-20-13-6-9-17-10-7-15-27-24(17)20/h4-11,13,15-16,21,28,35H,1-3,12,14H2,(H,29,33)(H,30,34)(H,31,32)/t21-/m0/s1

Properties

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

Value	Source or prediction
6.97	experimental value
6.74263333333334	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
6.33252336448597	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)