Novel 4-(purin-6-yl) piperazin derivative was designed and synthesized as potential AKT1 inhibitor. The interaction pattern between the compound and the enzyme's active site was thoroughly examined using molecular dynamics simulations. Following the initial screening for biological activity, (4-(purine-6-yl)piperazine-1-yl)(benzofuran-2-yl)methanon was chosen as a leader molecule. An extended biological activity profile was obtained for this compound, including its effect on AKT1 activity inhibition and the expression of various markers in myeloid cell lines, as well as the cytotoxicity. It was demonstrated that the lead compound decreased the percentage of Mono-Mac-1 cells from 89.4 ± 0.7% in the control to 41.3 ± 6.2%. For the percentage of PD-L1 checkpoint on cells, it was 96.0 + 1.8% in the control and 36.0 ± 2.9% after the addition of lead compound and for TIM-3, 70.0 ± 1.5% in the control and 9.0 ± 1.1 after the addition of lead compound. According to obtained data on biological activity it is possible to conclude that discovered compound is a potent AKT1 inhibitor downregulating the expression of multiple checkpoints molecules in myeloid cell lines. The paper also presents a scalable method for synthesizing the target compound without application of expensive chromatographic purification of intermediates and the final product. The resulting compound was identified using modern physicochemical analytical methods. Copyright © 2026. Published by Elsevier B.V.