Detailed information for compound 1599891

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 636.659 | Formula: C29H36N10O7
  • H donors: 8 H acceptors: 10 LogP: 0 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 3
  • SMILES: CCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(NCCc1ccc(cc1)CCC(=O)N[C@@H](C(=O)O)Cc1nc[nH]c1)nc2N
  • InChi: 1S/C29H36N10O7/c1-2-32-26(43)23-21(41)22(42)27(46-23)39-14-35-20-24(30)37-29(38-25(20)39)33-10-9-16-5-3-15(4-6-16)7-8-19(40)36-18(28(44)45)11-17-12-31-13-34-17/h3-6,12-14,18,21-23,27,41-42H,2,7-11H2,1H3,(H,31,34)(H,32,43)(H,36,40)(H,44,45)(H3,30,33,37,38)/t18-,21+,22-,23+,27-/m1/s1
  • InChiKey: XDBPGTOUWLQGCG-ZAEDXQPCSA-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 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 hypothetical protein adenosine A1 receptor 326 aa 305 aa 21.0 %
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
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0042 0.0559 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.0678 0.0624
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0337 0.0173
Brugia malayi ImpB/MucB/SamB family protein 0.0053 0.0844 0.0876
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.027 0.3199
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.0172 0.4116 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0034 0.0337 0.0069
Leishmania major 4-coumarate:coa ligase-like protein 0.0047 0.0678 0.7239
Loa Loa (eye worm) hypothetical protein 0.0047 0.0678 0.0624
Onchocerca volvulus 0.0038 0.0441 0.0321
Trypanosoma brucei DNA polymerase IV, putative 0.0032 0.027 0.3199
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0034 0.0337 0.0173
Schistosoma mansoni inositol monophosphatase 0.0042 0.0559 0.0749
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0042 0.0559 0.0441
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.027 0.3199
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.027 0.3199
Trypanosoma brucei DNA polymerase IV, putative 0.0032 0.027 0.3199
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.0559 0.5252
Entamoeba histolytica acyl-CoA synthetase, putative 0.0047 0.0678 1
Entamoeba histolytica hypothetical protein 0.0041 0.0529 0.6345
Onchocerca volvulus 0.0034 0.0337 0.0163
Mycobacterium tuberculosis Probable phosphoribosylformylglycinamidine CYCLO-ligase PurM (AIRS) (phosphoribosyl-aminoimidazole synthetase) (air synthase) 0.0038 0.0441 0.5979
Mycobacterium ulcerans acyl-CoA synthetase 0.0047 0.0678 0.1062
Loa Loa (eye worm) hypothetical protein 0.0035 0.0355 0.013
Onchocerca volvulus 0.0068 0.1273 0.1581
Onchocerca volvulus 0.0271 0.6831 1
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0035 0.0355 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0047 0.0678 0.1062
Brugia malayi AMP-binding enzyme family protein 0.0047 0.0678 0.0624
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.0559 0.6625
Entamoeba histolytica hypothetical protein 0.0041 0.0529 0.6345
Loa Loa (eye worm) hypothetical protein 0.0053 0.0844 0.0876
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0337 0.0173
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.027 0.3199
Echinococcus granulosus histone lysine methyltransferase setb 0.0034 0.0337 0.0069
Schistosoma mansoni transcription factor LCR-F1 0.0041 0.0529 0.0671
Mycobacterium ulcerans acyl-CoA synthetase 0.0047 0.0678 0.1062
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0035 0.0355 0.0222
Trypanosoma cruzi DNA polymerase kappa, putative 0.0032 0.027 0.043
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase 0.0172 0.4116 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0034 0.0337 0.2943
Trypanosoma cruzi DNA polymerase kappa, putative 0.0032 0.027 0.043
Echinococcus granulosus Major facilitator superfamily general substrate transporter 0.0173 0.4139 0.3976
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0032 0.027 0.3074
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0033 0.0303 0.3636
Entamoeba histolytica hypothetical protein 0.0041 0.0529 0.6345
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0047 0.0678 0.1062
Schistosoma mansoni survival motor neuron protein 0.0055 0.0913 0.1666
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0042 0.0559 0.0321
Mycobacterium ulcerans hypothetical protein 0.0047 0.0678 0.1062
Brugia malayi Pre-SET motif family protein 0.0034 0.0337 0.0102
Mycobacterium tuberculosis Conserved hypothetical protein 0.0032 0.027 0.3074
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0034 0.0337 0.0069
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0047 0.0678 0.1062
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.0559 0.5252
Onchocerca volvulus 0.0055 0.0913 0.1036
Loa Loa (eye worm) hypothetical protein 0.0035 0.0355 0.013
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT 0.0172 0.4116 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0035 0.0355 0.452
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.027 0.3199
Loa Loa (eye worm) hypothetical protein 0.0034 0.0337 0.0102
Echinococcus granulosus dna polymerase eta 0.0053 0.0844 0.059
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0047 0.0678 0.0654
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0041 0.0529 0.0266
Loa Loa (eye worm) hypothetical protein 0.0035 0.0355 0.013
Echinococcus multilocularis Major facilitator superfamily, general substrate transporter 0.0173 0.4139 0.3976
Mycobacterium ulcerans phosphoribosylaminoimidazole synthetase 0.0038 0.0441 0.0445
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0033 0.0303 0.3636
Trichomonas vaginalis set domain proteins, putative 0.0271 0.6831 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0238 0.5929 0.8642
Echinococcus granulosus inositol monophosphatase 1 0.0042 0.0559 0.0297
Brugia malayi hypothetical protein 0.0271 0.6818 1
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0068 0.1273 0.1532
Trypanosoma brucei unspecified product 0.0032 0.027 0.3199
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.027 0.3199
Loa Loa (eye worm) hypothetical protein 0.0035 0.0355 0.013
Brugia malayi Pre-SET motif family protein 0.0238 0.5929 0.8642
Echinococcus multilocularis inositol monophosphatase 1 0.0042 0.0559 0.0297
Loa Loa (eye worm) hypothetical protein 0.0035 0.0355 0.013
Leishmania major DNA polymerase eta, putative 0.0053 0.0844 1
Loa Loa (eye worm) hypothetical protein 0.0271 0.6818 1
Onchocerca volvulus 0.0047 0.0678 0.068
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0041 0.0529 0.0266
Loa Loa (eye worm) hypothetical protein 0.0057 0.0952 0.1041
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0038 0.0438 0.5919
Trypanosoma brucei DNA polymerase eta, putative 0.0053 0.0844 1
Echinococcus multilocularis survival motor neuron protein 1 0.0271 0.6818 0.673
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0047 0.0678 0.1062
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0047 0.0678 0.1062
Entamoeba histolytica hypothetical protein 0.0041 0.0529 0.6345
Echinococcus multilocularis dna polymerase eta 0.0053 0.0844 0.059
Leishmania major DNA polymerase kappa, putative 0.0032 0.027 0.043
Brugia malayi hypothetical protein 0.0041 0.0529 0.0396
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0047 0.0678 0.0654
Echinococcus granulosus L aminoadipate semialdehyde 0.0068 0.1273 0.1031
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLFORMYLGLYCINAMIDINE CYCLO-LIGASE PURM (AIRS) (PHOSPHORIBOSYL-AMINOIMIDAZOLE SYNTHETASE) (AIR SYNTHASE) 0.0038 0.0441 0.001
Loa Loa (eye worm) hypothetical protein 0.0068 0.1273 0.1532
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.027 0.3199
Schistosoma mansoni hypothetical protein 0.0173 0.4132 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0055 0.0913 0.0983
Plasmodium vivax acyl-CoA synthetase, putative 0.0035 0.0355 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0047 0.0678 0.7239
Schistosoma mansoni hypothetical protein 0.0055 0.0913 0.1666
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0032 0.027 0.043
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0033 0.0302 0.0033
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.027 0.3199
Trypanosoma cruzi DNA polymerase kappa, putative 0.0032 0.027 0.043
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.027 0.3199
Echinococcus granulosus survival motor neuron protein 1 0.0271 0.6818 0.673
Leishmania major 4-coumarate:coa ligase-like protein 0.0047 0.0678 0.7239
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0042 0.0559 0.0752
Brugia malayi AMP-binding enzyme family protein 0.0047 0.0678 0.0624
Giardia lamblia DINP protein human, muc B family 0.0032 0.027 0.5
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0042 0.0559 0.7081
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0042 0.0559 0.0441
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0047 0.0678 1
Onchocerca volvulus 0.0057 0.0952 0.1094
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0068 0.1273 0.2598
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0047 0.0678 1
Loa Loa (eye worm) inositol-1 0.0042 0.0559 0.0442
Trichomonas vaginalis inositol monophosphatase, putative 0.0042 0.0559 0.0441
Entamoeba histolytica acyl-coA synthetase, putative 0.0047 0.0678 1
Schistosoma mansoni cellular tumor antigen P53 0.0057 0.0952 0.1765
Entamoeba histolytica acyl-CoA synthetase, putative 0.0047 0.0678 1
Echinococcus multilocularis L aminoadipate semialdehyde 0.0068 0.1273 0.1031
Brugia malayi AMP-binding enzyme family protein 0.0047 0.0678 0.0624
Echinococcus multilocularis tumor protein p63 0.0387 1 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0033 0.0303 0.3636
Schistosoma mansoni DNA polymerase eta 0.0053 0.0844 0.1486
Schistosoma mansoni hypothetical protein 0.0041 0.0529 0.0671
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0033 0.0303 0.3636
Plasmodium falciparum acyl-CoA synthetase 0.0035 0.0355 0.5
Schistosoma mansoni inositol monophosphatase 0.0042 0.0559 0.0749
Loa Loa (eye worm) hypothetical protein 0.0047 0.0678 0.0624
Trypanosoma cruzi DNA polymerase kappa, putative 0.0032 0.027 0.043
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.0559 0.5252
Brugia malayi Inositol-1 0.0042 0.0559 0.0442
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.027 0.3199
Trypanosoma cruzi DNA polymerase eta, putative 0.0053 0.0844 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0337 0.0173
Trypanosoma brucei DNA polymerase IV, putative 0.0032 0.027 0.3199

Activities

Activity type Activity value Assay description Source Reference
Emax (functional) = 105.9 % Agonist activity at human A2A adenosine receptor expressed in CHO cells assessed as stimulation of forskolin-induced cAMP production at 10 uM preincubated for 45 mins prior forskolin treatment measured after 15 mins by liquid scintillation spectrometry relative to 2-[p-(2-carboxyethyl)phenylethylamino]-5'-N-ethylcarboxamido-adenosine ChEMBL. 22104008
Ki (binding) = 40 nM Displacement of [3H]2-[p-(2-carboxyethyl)phenylethylamino]-5'-N-ethylcarboxamido-adenosine from human A2A adenosine receptor expressed in HEK293 cell membranes after 60 mins ChEMBL. 22104008
Ki (binding) = 320 nM Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3 adenosine receptor expressed in CHO cell membranes after 60 mins ChEMBL. 22104008
Ki (binding) = 350 nM Displacement of [3H]N6-phenylisopropyladenosine from human A1 adenosine receptor expressed in CHO cell membranes after 60 mins ChEMBL. 22104008

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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