Detailed information for compound 402528

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1076.24 | Formula: C53H77N11O13
  • H donors: 13 H acceptors: 13 LogP: -1 Rotable bonds: 37
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CO)Cc1ccccc1)C(C)C)CCC(=O)N)Cc1c[nH]c2c1cccc2)[C@H](O)C)N)C
  • InChi: 1S/C53H77N11O13/c1-8-29(6)41(55)50(73)63-44(30(7)66)51(74)59-37(24-32-25-56-34-18-13-12-17-33(32)34)47(70)57-35(20-21-40(54)67)45(68)61-42(27(2)3)52(75)64-22-14-19-39(64)49(72)58-36(23-31-15-10-9-11-16-31)46(69)60-38(26-65)48(71)62-43(28(4)5)53(76)77/h9-13,15-18,25,27-30,35-39,41-44,56,65-66H,8,14,19-24,26,55H2,1-7H3,(H2,54,67)(H,57,70)(H,58,72)(H,59,74)(H,60,69)(H,61,68)(H,62,71)(H,63,73)(H,76,77)/t29-,30+,35-,36-,37-,38-,39-,41-,42-,43-,44-/m0/s1
  • InChiKey: RFSPBRMXCKZIPG-NGVUDWDVSA-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 major histocompatibility complex, class I, A Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Mycobacterium ulcerans fructokinase, PfkB 0.0279 0.0807 0.5
Leishmania major tagatose-6-phosphate kinase-like protein 0.0279 0.0807 0.0806
Entamoeba histolytica Hypothetical protein T24C12.3, putative 0.0279 0.0807 1
Echinococcus multilocularis equilibrative nucleoside transporter protein 0.0181 0.0393 0.0393
Schistosoma mansoni adenosine kinase 0.2449 1 1
Leishmania major putative PfkB family sugar kinase 0.0279 0.0807 0.0806
Onchocerca volvulus Putative pyridoxal kinase 0.0279 0.0807 0.0492
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0089 0.0001 0.5
Onchocerca volvulus 0.217 0.8818 1
Trypanosoma cruzi adenosine kinase, putative 0.2449 1 1
Loa Loa (eye worm) hypothetical protein 0.0279 0.0807 0.0807
Leishmania major adenosine kinase, putative 0.2449 1 1
Schistosoma mansoni ribokinase 0.0279 0.0807 0.0807
Echinococcus multilocularis equilibrative nucleoside transporter 3 0.015 0.0259 0.0259
Brugia malayi hypothetical protein 0.0279 0.0807 0.0807
Leishmania major tagatose-6-phosphate kinase-like protein 0.0279 0.0807 0.0806
Entamoeba histolytica ribokinase, putative 0.0279 0.0807 1
Onchocerca volvulus Ribokinase homolog 0.0279 0.0807 0.0492
Mycobacterium leprae Probable adenosine kinase adk 0.0279 0.0807 0.5
Loa Loa (eye worm) hypothetical protein 0.0191 0.0435 0.0435
Toxoplasma gondii kinase, pfkB family protein 0.2449 1 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0089 0.0001 0.0001
Trichomonas vaginalis conserved hypothetical protein 0.0279 0.0807 1
Mycobacterium tuberculosis Ribokinase RbsK 0.0279 0.0807 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0089 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0181 0.0393 0.0393
Echinococcus granulosus equilibrative nucleoside transporter 3 0.0181 0.0393 0.0393
Loa Loa (eye worm) hypothetical protein 0.2449 1 1
Onchocerca volvulus 0.0279 0.0807 0.0492
Echinococcus multilocularis isocitrate dehydrogenase 0.0089 0.0001 0.0001
Echinococcus multilocularis equilibrative nucleoside transporter 3 0.0181 0.0393 0.0393
Trypanosoma cruzi ribokinase, putative 0.0279 0.0807 0.0806
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0089 0.0001 0.0001
Brugia malayi Ribokinase 0.0279 0.0807 0.0807
Loa Loa (eye worm) hypothetical protein 0.028 0.081 0.081
Leishmania major adenosine kinase-like protein 0.0279 0.0807 0.0806
Echinococcus granulosus pseudouridine metabolizing bifunctional protein 0.0279 0.0807 0.0807
Trypanosoma brucei adenosine kinase, putative 0.2449 1 1
Trypanosoma cruzi adenosine kinase, putative 0.0279 0.0807 0.0806
Loa Loa (eye worm) hypothetical protein 0.0181 0.0393 0.0393
Toxoplasma gondii kinase, pfkB family protein 0.0279 0.0807 0.0806
Trypanosoma brucei ribokinase, putative 0.0279 0.0807 0.0806
Echinococcus granulosus adenosine kinase 0.2449 1 1
Trichomonas vaginalis ribokinase, putative 0.0279 0.0807 1
Trypanosoma cruzi adenosine kinase, putative 0.2449 1 1
Trichomonas vaginalis ribokinase, putative 0.0279 0.0807 1
Brugia malayi latrophilin 2 splice variant baaae 0.0191 0.0435 0.0435
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.028 0.081 0.081
Entamoeba histolytica kinase, PfkB family 0.0279 0.0807 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0089 0.0001 0.0001
Trypanosoma brucei adenosine kinase, putative 0.2449 1 1
Echinococcus granulosus equilibrative nucleoside transporter 0.0181 0.0393 0.0393
Entamoeba histolytica tagatose-6-phosphate kinase, putative 0.0279 0.0807 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0089 0.0001 0.0001
Echinococcus multilocularis pseudouridine metabolizing bifunctional protein 0.0279 0.0807 0.0807
Schistosoma mansoni hypothetical protein 0.0191 0.0435 0.0435
Trichomonas vaginalis ribokinase, putative 0.0279 0.0807 1
Entamoeba histolytica fructokinase, putative 0.0279 0.0807 1
Brugia malayi Nucleoside transporter family protein 0.0181 0.0393 0.0393
Brugia malayi isocitrate dehydrogenase 0.0089 0.0001 0.0001
Trypanosoma brucei ribokinase, putative 0.0279 0.0807 0.0806
Leishmania major adenosine kinase-like protein 0.0279 0.0807 0.0806
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0089 0.0001 0.0001
Loa Loa (eye worm) pigment dispersing factor receptor c 0.028 0.081 0.081
Brugia malayi Isocitrate dehydrogenase 0.0089 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0279 0.0807 0.0807
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0089 0.0001 0.0001
Mycobacterium tuberculosis 6-phosphofructokinase PfkB (phosphohexokinase) (phosphofructokinase) 0.0279 0.0807 1
Giardia lamblia Ribokinase 0.0279 0.0807 1
Echinococcus multilocularis adenosine kinase 0.2449 1 1
Schistosoma mansoni adenosine kinase 0.2449 1 1
Echinococcus granulosus ribokinase 0.0279 0.0807 0.0807
Brugia malayi hypothetical protein 0.0181 0.0393 0.0393
Echinococcus multilocularis ribokinase 0.0279 0.0807 0.0807
Mycobacterium ulcerans carbohydrate kinase CbhK 0.0279 0.0807 0.5
Loa Loa (eye worm) hypothetical protein 0.0181 0.0393 0.0393
Leishmania major ribokinase, putative 0.0279 0.0807 0.0806
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0089 0.0001 0.5
Trypanosoma cruzi adenosine kinase, putative 0.0279 0.0807 0.0806
Brugia malayi Calcitonin receptor-like protein seb-1 0.028 0.081 0.081
Mycobacterium tuberculosis Adenosine kinase 0.0279 0.0807 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.463 MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV) ChEMBL. 11606121
Log IC50 (binding) = 7.463 MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV) ChEMBL. 11606121

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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