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:	h210tr
	Name:	CHEMBL5197455
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C22H31N3O3/c26-21(24-28)14-6-1-2-9-15-25-16-19(18-12-7-8-13-20(18)25)22(27)23-17-10-4-3-5-11-17/h7-8,12-13,16-17,28H,1-6,9-11,14-15H2,(H,23,27)(H,24,26)

Properties

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

Value	Source or prediction
8.63	experimental value
8.44670000000003	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
8.19008	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)