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:	h127tr
	Name:	CHEMBL5092694
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C29H36N4O7/c1-39-22-9-10-24-23(17-22)21(18-31-24)13-14-30-28(36)19-33(15-5-3-4-6-27(35)32-38)29(37)12-8-20-7-11-25(34)26(16-20)40-2/h7-12,16-18,31,34,38H,3-6,13-15,19H2,1-2H3,(H,30,36)(H,32,35)/b12-8+

Properties

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

Value	Source or prediction
7.24	experimental value
7.13866666666666	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
6.99483870967741	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)