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TIM-3 library

Preferred format:
Desirable size of the custom library selection:
  • Mg
  • uMol

Acute myeloid leukemia (AML) is a type of cancer that arises from stem cell precursors of the myeloid lineage. AML has a poor prognosis, highlighting the urgent need for innovative and combined treatment approaches. Immune evasion strategies employed by leukemia cells hinder T-cell-mediated immunity, leading to disease progression and relapse. In this context, clinical trials evaluating monoclonal antibodies (mAbs) that target immune checkpoints have shown promising results for relapsed/refractory AML patients. Despite the well appreciated advantages of small molecule drugs acting as immune checkpoint inhibitors such as lower cost (compared to biologics), higher oral bioavailability and better tumor penetration, currently, there are no small molecules approved as immune checkpoint inhibitors for cancer therapy.

            One of the a few known studies [1] reported a lead compound A-41 (coinciding with ChemDiv’s ID SR00-0193), which appeared functional in tumor suppression experiments and for which the modeling results were presented in Ref. [1]. In order to extend the scope of potential hit and lead compounds we provide a library in which the same target is used to select compounds using a smart combination of molecular similarity and molecular docking. The library represents several different chemotypes, which are however (1) loosely similar to A-41 compounds and (2) were shown to reasonably bind to the desired lipophilic canyon (cleft) in TIM-3 target protein according to docking. We believe this will facilitate early stage discovery aimed at producing drugs combating AML.


1. Abdel-Rahman, S. A., et al. (2023). // Journal of Medicinal Chemistry, 66(16), 11464-11475. 10.1021/acs.jmedchem.3c00960  

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