Detailed information for compound 514149

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 557.683 | Formula: C32H39N5O4
  • H donors: 1 H acceptors: 3 LogP: 5.06 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)C
  • InChi: 1S/C32H39N5O4/c1-5-16-36-27-22-26(33-28(27)29(38)37(17-6-2)31(36)40)23-12-14-25(15-13-23)41-32(3,4)30(39)35-20-18-34(19-21-35)24-10-8-7-9-11-24/h7-15,22,33H,5-6,16-21H2,1-4H3
  • InChiKey: RCNXLDXCCDAYCZ-UHFFFAOYSA-N  

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
Rattus norvegicus Adenosine A2a 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
Echinococcus granulosus allatostatin A receptor Adenosine A2a receptor   410 aa 368 aa 22.6 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Adenosine A2a receptor   410 aa 366 aa 25.4 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Adenosine A2a receptor   410 aa 352 aa 23.6 %
Schistosoma mansoni biogenic amine (5HT) receptor Adenosine A2a receptor   410 aa 399 aa 28.1 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Adenosine A2a receptor   410 aa 340 aa 27.9 %
Echinococcus multilocularis allatostatin A receptor Adenosine A2a receptor   410 aa 372 aa 22.8 %
Onchocerca volvulus Adenosine A2a receptor   410 aa 337 aa 23.1 %
Echinococcus granulosus thyrotropin releasing hormone receptor Adenosine A2a receptor   410 aa 342 aa 23.1 %
Brugia malayi follicle stimulating hormone receptor adenosine A2a receptor 412 aa 336 aa 22.3 %
Onchocerca volvulus Adenosine A2a receptor   410 aa 356 aa 23.9 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Adenosine A2a receptor   410 aa 342 aa 23.1 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Adenosine A2a receptor   410 aa 346 aa 28.3 %

Obtained from network model

Ranking Plot


Putative Targets List


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

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Antagonist activity at human adenosine A2A receptor expressed in CHO cells by cAMP assay ChEMBL. 18226909
Activity (functional) Antagonist activity at human adenosine A2B receptor expressed in HEK293 cells by cAMP assay ChEMBL. 18226909
Activity (functional) 0 Antagonist activity at human adenosine A2A receptor expressed in CHO cells by cAMP assay ChEMBL. 18226909
Activity (functional) 0 Antagonist activity at human adenosine A2B receptor expressed in HEK293 cells by cAMP assay ChEMBL. 18226909
Kd (functional) = 6.4 Antagonist activity at adenosine A2A receptor in Sprague-Dawley rat aorta smooth muscle ChEMBL. 18226909
Ki (binding) = -7.61 Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells ChEMBL. 18226909
Ki (binding) = -6.58 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) = 6.58 Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells ChEMBL. 18226909
Log Ki (binding) = 7.61 Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells ChEMBL. 18226909
pA2 (functional) = 6.4 Antagonist activity at adenosine A2A receptor in Sprague-Dawley rat aorta smooth muscle ChEMBL. 18226909
pA2 (functional) = 7.5 Antagonist activity at adenosine A2B receptor in guinea pig thoracic aorta smooth muscle ChEMBL. 18226909
Ratio (binding) = 10.7 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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