Detailed information for compound 513775

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 543.657 | Formula: C31H37N5O4
  • H donors: 1 H acceptors: 3 LogP: 4.88 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCn1c2cc([nH]c2c(=O)n(c1=O)CCC)c1ccc(cc1)OC(C(=O)N1CCN(CC1)c1ccccc1)C
  • InChi: 1S/C31H37N5O4/c1-4-15-35-27-21-26(32-28(27)30(38)36(16-5-2)31(35)39)23-11-13-25(14-12-23)40-22(3)29(37)34-19-17-33(18-20-34)24-9-7-6-8-10-24/h6-14,21-22,32H,4-5,15-20H2,1-3H3
  • InChiKey: HGCVDYJWBKDNNU-UHFFFAOYSA-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 adenosine A2a receptor Starlite/ChEMBL References
Homo sapiens adenosine A2b receptor 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi follicle stimulating hormone receptor adenosine A2a receptor 412 aa 336 aa 22.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0196 1 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0196 1 0.5
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0196 1 1
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0196 1 0.5
Leishmania major hypothetical protein, conserved 0.006 0.2444 1
Leishmania major hypothetical protein, conserved 0.0026 0.0549 0.2247
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0 0.5
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0135 0.6633 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0196 1 1
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.006 0.2444 1
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.1067 0.1067
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0196 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.1988 0.1988
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0196 1 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0017 0 0.5
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0196 1 0.5
Brugia malayi hypothetical protein 0.0017 0.0028 0.0028
Echinococcus multilocularis isocitrate dehydrogenase 0.0017 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.1067 0.1067
Schistosoma mansoni hypothetical protein 0.0036 0.1067 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0549 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.1988 0.1988
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0549 0.2247
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0196 1 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0549 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.1988 0.1988
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0017 0 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.1988 0.1988
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0549 1
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0196 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.006 0.2444 1
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0549 0.2247
Trypanosoma cruzi hypothetical protein, conserved 0.006 0.2444 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0549 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0549 0.0549
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0196 1 1
Brugia malayi hypothetical protein 0.0026 0.0549 0.0549
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0549 0.2247
Onchocerca volvulus 0.0196 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -8.18 Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells ChEMBL. 18226909
Ki (binding) = -6.62 Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells ChEMBL. 18226909
Log Ki (binding) Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells ChEMBL. 18226909
Log Ki (binding) Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells ChEMBL. 18226909
Log Ki (binding) 0 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells ChEMBL. 18226909
Log Ki (binding) 0 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells ChEMBL. 18226909
Log Ki (binding) = 6.62 Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells ChEMBL. 18226909
Log Ki (binding) = 8.18 Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells ChEMBL. 18226909
Ratio (binding) = 36.3 Selectivity index, ratio for human adenosine A2A receptor to human adenosine A2B receptor ChEMBL. 18226909

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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