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:	h78tr
	Name:	CHEMBL4530175
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C24H29NO8/c1-15(23(27)17-13-20(30-3)24(32-5)21(14-17)31-4)11-16-8-9-18(29-2)19(12-16)33-10-6-7-22(26)25-28/h8-9,11-14,28H,6-7,10H2,1-5H3,(H,25,26)/b15-11+

Properties

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

Value	Source or prediction
6.33	experimental value
6.72616666666665	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
7.39116071428572	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)