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:	h130tr
	Name:	CHEMBL5092272
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C33H34N4O7/c1-43-26-10-11-28-27(18-26)25(19-35-28)15-16-34-32(40)21-37(20-24-5-3-22(4-6-24)8-13-31(39)36-42)33(41)14-9-23-7-12-29(38)30(17-23)44-2/h3-14,17-19,35,38,42H,15-16,20-21H2,1-2H3,(H,34,40)(H,36,39)/b13-8+,14-9+

Properties

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

Value	Source or prediction
7.27	experimental value
7.02803333333332	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
6.62761061946902	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)