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:	h202tr
	Name:	CHEMBL5171183
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C22H23Cl2N3O3/c23-15-10-11-19(18(24)13-15)25-22(29)17-14-27(20-8-5-4-7-16(17)20)12-6-2-1-3-9-21(28)26-30/h4-5,7-8,10-11,13-14,30H,1-3,6,9,12H2,(H,25,29)(H,26,28)

Properties

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

Value	Source or prediction
8.43	experimental value
8.23143333333332	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
7.90745614035087	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)