Detailed information for compound 1567883

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 809.953 | Formula: C43H55N9O7
  • H donors: 7 H acceptors: 6 LogP: 3.28 Rotable bonds: 25
    Rule of 5 violations (Lipinski): 3
  • SMILES: NC(=N)NCCC[C@@H](C(=O)N[C@@H]1COC(=O)N2[C@H]1CC[C@H]2C(=O)N[C@H](C(=O)NC(C(=O)NCc1ccccc1)Cc1ccccc1)C(C)C)NC(=O)Cc1ccccc1
  • InChi: 1S/C43H55N9O7/c1-27(2)37(41(57)49-32(23-28-13-6-3-7-14-28)38(54)47-25-30-17-10-5-11-18-30)51-40(56)35-21-20-34-33(26-59-43(58)52(34)35)50-39(55)31(19-12-22-46-42(44)45)48-36(53)24-29-15-8-4-9-16-29/h3-11,13-18,27,31-35,37H,12,19-26H2,1-2H3,(H,47,54)(H,48,53)(H,49,57)(H,50,55)(H,51,56)(H4,44,45,46)/t31-,32?,33+,34-,35-,37-/m0/s1
  • InChiKey: PRKXOQAFEIDPQE-CRZISBAZSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens v-akt murine thymoma viral oncogene homolog 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium yoelii kinase Akt/PKB-related Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis Glutaredoxin protein 5 Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma congolense rac serine-threonine kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad Get druggable targets OG5_126635 All targets in OG5_126635
Plasmodium knowlesi RAC-beta serine/threonine protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus nervana 2 Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma cruzi rac serine-threonine kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma japonicum RAC serine/threonine-protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Candida albicans likely protein kinase similar to S. cerevisiae YPK2 (YMR104C) Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma brucei gambiense rac serine-threonine kinase, putative,protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus serine/threonine protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus nervana 2 Get druggable targets OG5_126635 All targets in OG5_126635
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis rac serine:threonine kinase Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus Glutaredoxin protein 5 Get druggable targets OG5_126635 All targets in OG5_126635
Neospora caninum Ribosomal protein S6 kinase alpha-6 (EC 2.7.11.1), related Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Plasmodium berghei rac-beta serine/threonine protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus serine threonine protein kinase nrc Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica PH domain containing protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Loa Loa (eye worm) AGC/AKT protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus calcium:calmodulin dependent protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Candida albicans protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma japonicum Sodium/potassium-transporting ATPase subunit beta-1, putative Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma cruzi rac serine-threonine kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica PH domain containing protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Brugia malayi p70 ribosomal S6 kinase beta Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma mansoni serine/threonine-protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma japonicum ko:K07390 monothiol glutaredoxin, putative Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis nervana 2 Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Toxoplasma gondii AGC kinase Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma brucei rac serine-threonine kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Plasmodium falciparum RAC-beta serine/threonine protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma cruzi Protein kinase B Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Giardia lamblia Kinase, AGC PKA Get druggable targets OG5_126635 All targets in OG5_126635
Loa Loa (eye worm) AGC/RSK/P70 protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma mansoni serine/threonine-protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Plasmodium vivax rac-beta serine/threonine protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis nervana 2 Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma japonicum ko:K08792 serum/glucocorticoid regulated kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus sodium:potassium dependent atpase beta subunit Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma japonicum ko:K04456 RAC serine/threonine-protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica protein kinase 2, putative Get druggable targets OG5_126635 All targets in OG5_126635
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis tar DNA binding protein 0.0062 1 1
Trichomonas vaginalis AGC family protein kinase 0.004 0.5558 1
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.4201 0.4168
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.6512 0.6492
Schistosoma mansoni tar DNA-binding protein 0.0062 1 1
Trypanosoma brucei rac serine-threonine kinase, putative 0.004 0.5558 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0015 0.0579 0.0526
Trichomonas vaginalis AGC family protein kinase 0.004 0.5558 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.6512 0.6492
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0025 0.245 0.2408
Echinococcus granulosus serine/threonine protein kinase 0.0028 0.3007 0.2968
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0579 0.0526
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0015 0.0579 0.0526
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0025 0.2507 1
Schistosoma mansoni serine/threonine-protein kinase 0.0028 0.3007 0.2968
Entamoeba histolytica protein kinase, putative 0.004 0.5558 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.0574 0.0521
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.6512 0.6492
Toxoplasma gondii AGC kinase 0.0038 0.5058 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.7326 0.7311
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.7326 0.7311
Echinococcus granulosus nervana 2 0.0025 0.245 0.2408
Entamoeba histolytica protein kinase, putative 0.0038 0.5058 0.909
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0025 0.2507 0.2464
Loa Loa (eye worm) hypothetical protein 0.0015 0.0574 0.0521
Trichomonas vaginalis AGC family protein kinase 0.0015 0.0557 0.1002
Giardia lamblia Kinase, AGC PKA 0.0025 0.2507 0.5
Loa Loa (eye worm) RNA binding protein 0.0062 1 1
Brugia malayi TAR-binding protein 0.0062 1 1
Brugia malayi Isocitrate dehydrogenase 0.0015 0.0579 0.0526
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.0574 0.0521
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.6512 0.6492
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0025 0.2507 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.6512 0.6492
Brugia malayi isocitrate dehydrogenase 0.0015 0.0579 0.0526
Schistosoma mansoni tar DNA-binding protein 0.0062 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.6512 0.6492
Loa Loa (eye worm) TAR-binding protein 0.0062 1 1
Trichomonas vaginalis AGC family protein kinase 0.004 0.5558 1
Echinococcus granulosus tar DNA binding protein 0.0062 1 1
Echinococcus multilocularis Glutaredoxin protein 5 0.0025 0.245 0.2408
Loa Loa (eye worm) hypothetical protein 0.0049 0.7326 0.7311
Schistosoma mansoni tar DNA-binding protein 0.0062 1 1
Trypanosoma cruzi Protein kinase B 0.0028 0.3007 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.0574 0.0521
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.0574 0.0521
Schistosoma mansoni hypothetical protein 0.0015 0.0574 0.0521
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0025 0.2507 0.2464
Echinococcus multilocularis rac serine:threonine kinase 0.0028 0.3007 0.2968
Loa Loa (eye worm) isocitrate dehydrogenase 0.0015 0.0579 0.0526
Echinococcus granulosus Glutaredoxin protein 5 0.0025 0.245 0.2408
Trichomonas vaginalis AGC family protein kinase 0.0013 0.0056 0.0101
Entamoeba histolytica PH domain containing protein kinase, putative 0.0028 0.3007 0.5363
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.7326 0.7311
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.6512 0.6492
Schistosoma mansoni hypothetical protein 0.0015 0.0574 0.0521
Loa Loa (eye worm) AGC/AKT protein kinase 0.004 0.5558 0.5533
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0579 0.0526
Brugia malayi p70 ribosomal S6 kinase beta 0.0038 0.5058 0.503
Entamoeba histolytica protein kinase, putative 0.004 0.5558 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.6512 0.6492
Brugia malayi Latrophilin receptor protein 2 0.0015 0.0574 0.0521
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0025 0.245 0.2408
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.0574 0.0521
Schistosoma mansoni serine/threonine-protein kinase 0.0028 0.3007 0.2968
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0038 0.5058 0.503
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0015 0.0579 0.5
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0015 0.0579 0.5
Brugia malayi Protein kinase domain containing protein 0.004 0.5558 0.5533
Brugia malayi RNA recognition motif domain containing protein 0.0062 1 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0015 0.0579 0.0526
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.6512 0.6492
Echinococcus multilocularis nervana 2 0.0025 0.245 0.2408
Trichomonas vaginalis AGC family protein kinase 0.004 0.5558 1
Echinococcus multilocularis nervana 2 0.0025 0.245 0.2408
Echinococcus multilocularis GPCR, family 2 0.0015 0.0574 0.0521
Echinococcus granulosus GPCR family 2 0.0015 0.0574 0.0521
Trichomonas vaginalis AGC family protein kinase 0.0013 0.0056 0.0101
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0574 0.0521
Schistosoma mansoni hypothetical protein 0.0015 0.0574 0.0521
Schistosoma mansoni hypothetical protein 0.0033 0.4201 0.4168
Entamoeba histolytica protein kinase 2, putative 0.0025 0.2507 0.4453
Trichomonas vaginalis AGC family protein kinase 0.0013 0.0056 0.0101
Echinococcus granulosus serine threonine protein kinase nrc 0.0025 0.2507 0.2464
Trichomonas vaginalis AGC family protein kinase 0.004 0.5558 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.4201 0.4168
Entamoeba histolytica PH domain containing protein kinase, putative 0.0028 0.3007 0.5363
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 1 1
Schistosoma mansoni tar DNA-binding protein 0.0062 1 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0015 0.0579 0.0526
Trichomonas vaginalis AGC family protein kinase 0.004 0.5558 1
Schistosoma mansoni tar DNA-binding protein 0.0062 1 1
Schistosoma mansoni hypothetical protein 0.0015 0.0574 0.0521
Trichomonas vaginalis AGC family protein kinase 0.004 0.5558 1
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0028 0.3007 1
Echinococcus granulosus nervana 2 0.0025 0.245 0.2408
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0579 0.0526
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0025 0.2507 0.7938

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 16.8 % Inhibition of His-tagged ATP-binding domain of AKT1 assessed as residual activity by measuring GRPRTSSFAEG crosstide phosphorylation at 50 uM using [33P]ATP ChEMBL. 22001093
IC50 (binding) = 15 uM Inhibition of His-tagged ATP-binding domain of AKT1 assessed as GRPRTSSFAEG crosstide phosphorylation using [33P]ATP ChEMBL. 22001093

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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