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:	h1tr
	Name:	CHEMBL5194067
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C27H19Cl2N3O4S/c28-20-11-8-18(13-21(20)29)23-14-22(17-4-2-1-3-5-17)31-32(23)25(33)15-36-19-9-6-16(7-10-19)12-24-26(34)30-27(35)37-24/h1-13,23H,14-15H2,(H,30,34,35)/b24-12+

Properties

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

Value	Source or prediction
4.41	experimental value
4.73006666666668	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
5.29907407407406	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)