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:	h138tr
	Name:	CHEMBL5203278
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C24H25N5O/c1-4-25-28-24(30)20-11-9-18(10-12-20)15-29-22-8-6-5-7-19(22)13-14-21-23(29)16(2)26-17(3)27-21/h5-14,25H,4,15H2,1-3H3,(H,28,30)

Properties

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

Value	Source or prediction
7.33	experimental value
7.23529999999997	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
7.10272	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)