Detailed information for compound 1661989

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 485.541 | Formula: C25H27N9O2
  • H donors: 2 H acceptors: 5 LogP: 2.63 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1nc2nn(cc2c2n1nc(n2)c1ccco1)C)NC1CCN(CC1)Cc1ccc(cc1)C
  • InChi: 1S/C25H27N9O2/c1-16-5-7-17(8-6-16)14-33-11-9-18(10-12-33)26-25(35)29-24-28-21-19(15-32(2)30-21)23-27-22(31-34(23)24)20-4-3-13-36-20/h3-8,13,15,18H,9-12,14H2,1-2H3,(H2,26,28,29,30,35)
  • InChiKey: NQINUBQIGLPLLI-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 A1 receptor Starlite/ChEMBL References
Homo sapiens adenosine A3 receptor Starlite/ChEMBL References
Homo sapiens adenosine A2b receptor Starlite/ChEMBL References
Homo sapiens 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
Brugia malayi follicle stimulating hormone receptor adenosine A2a receptor 412 aa 336 aa 22.3 %
Brugia malayi hypothetical protein adenosine A1 receptor 326 aa 305 aa 21.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0321 0.0321
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0055 0.0427 0.5
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0055 0.0427 0.0427
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0055 0.0427 0.0427
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.021 0.3558 0.5
Giardia lamblia Alanyl dipeptidyl peptidase 0.0055 0.0427 0.5
Plasmodium vivax hypothetical protein, conserved 0.0055 0.0427 0.5
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0055 0.0427 0.5
Loa Loa (eye worm) hypothetical protein 0.0528 1 1
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.021 0.3558 0.5
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.021 0.3558 0.3271
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0321 0.0321
Echinococcus multilocularis prolyl endopeptidase 0.0528 1 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.0427 0.0427
Echinococcus granulosus prolyl endopeptidase 0.0528 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0321 0.0321
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0528 1 1
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.021 0.3558 0.3271
Brugia malayi prolyl oligopeptidase family protein 0.0055 0.0427 0.0427
Brugia malayi prolyl oligopeptidase family protein 0.0055 0.0427 0.0427
Brugia malayi prolyl oligopeptidase family protein 0.0055 0.0427 0.0427
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0055 0.0427 0.5
Onchocerca volvulus Prolyl endopeptidase homolog 0.0528 1 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.0055 0.0427 0.5
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0528 1 1
Trypanosoma brucei oligopeptidase b 0.021 0.3558 0.3271
Trypanosoma brucei prolyl oligopeptidase, putative 0.021 0.3558 0.3271
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.021 0.3558 0.3271
Trichomonas vaginalis conserved hypothetical protein 0.0055 0.0427 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.1728 0.1728
Loa Loa (eye worm) prolyl oligopeptidase 0.0055 0.0427 0.0427
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.021 0.3558 0.3271
Loa Loa (eye worm) hypothetical protein 0.005 0.0321 0.0321
Entamoeba histolytica hypothetical protein, conserved 0.0055 0.0427 0.5
Trypanosoma brucei prolyl endopeptidase 0.0528 1 1
Plasmodium falciparum peptidase, putative 0.0055 0.0427 0.5
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0055 0.0427 0.0427
Trypanosoma cruzi oligopeptidase b 0.021 0.3558 0.3271
Entamoeba histolytica prolyl oligopeptidase family protein 0.0055 0.0427 0.5
Loa Loa (eye worm) prolyl oligopeptidase 0.0055 0.0427 0.0427
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0055 0.0427 0.5
Entamoeba histolytica prolyl oligopeptidase family protein 0.0055 0.0427 0.5
Trypanosoma cruzi oligopeptidase b 0.021 0.3558 0.3271
Toxoplasma gondii prolyl endopeptidase 0.0528 1 1
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0473 0.8878 1
Leishmania major oligopeptidase b 0.021 0.3558 0.3271
Giardia lamblia Alanyl dipeptidyl peptidase 0.0055 0.0427 0.5
Brugia malayi MH2 domain containing protein 0.012 0.1728 0.1728
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.1728 0.1728
Trypanosoma cruzi prolyl endopeptidase 0.0528 1 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.0427 0.0427
Brugia malayi prolyl oligopeptidase family protein 0.0055 0.0427 0.0427
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0055 0.0427 0.0427
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0528 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 50 nM Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as forskolin/C1-IB-MECA-induced inhibition of cAMP production ChEMBL. 22568637
IC50 (functional) > 5000 nM Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production ChEMBL. 22568637
Ki (binding) = 13.8 nM Displacement of [3H]MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counter ChEMBL. 22568637
Ki (binding) = 1478 nM Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counter ChEMBL. 22568637
Ki (binding) > 5000 nM Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation counter ChEMBL. 22568637

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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