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:	h211tr
	Name:	CHEMBL5175796
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C27H37N3O4/c1-34-22-7-8-23-19(15-22)16-24(30(23)9-5-3-2-4-6-25(31)29-33)27(32)28-26-20-11-17-10-18(13-20)14-21(26)12-17/h7-8,15-18,20-21,26,33H,2-6,9-14H2,1H3,(H,28,32)(H,29,31)

Properties

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

Value	Source or prediction
8.64	experimental value
8.37643333333334	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
7.92118181818181	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)