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:	h81tr
	Name:	CHEMBL4104334
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C29H31N5O4/c1-3-32-34-28(36)21-10-8-19(9-11-21)17-31-29(37)26(16-22-18-30-25-7-5-4-6-24(22)25)33-27(35)20-12-14-23(38-2)15-13-20/h4-15,18,26,30,32H,3,16-17H2,1-2H3,(H,31,37)(H,33,35)(H,34,36)/t26-/m0/s1

Properties

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

Value	Source or prediction
6.41	experimental value
6.33640000000001	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
6.20743119266054	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)