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:	h85tr
	Name:	CHEMBL5087002
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C27H33N3O6/c1-35-21-9-10-23-22(17-21)20(18-28-23)13-15-30(14-5-3-4-6-26(32)29-34)27(33)12-8-19-7-11-24(31)25(16-19)36-2/h7-12,16-18,28,31,34H,3-6,13-15H2,1-2H3,(H,29,32)/b12-8+

Properties

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

Value	Source or prediction
6.45	experimental value
7.01070000000001	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
7.99321100917431	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)