Detailed information for compound 922090

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 239.276 | Formula: C13H13N5
  • H donors: 1 H acceptors: 3 LogP: 2.08 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1nc2cn(nc2c(n1)N)c1ccccc1
  • InChi: 1S/C13H13N5/c1-2-11-15-10-8-18(9-6-4-3-5-7-9)17-12(10)13(14)16-11/h3-8H,2H2,1H3,(H2,14,15,16)
  • InChiKey: COXPMWASVSNHJG-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

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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis chromobox protein, putative 0.0049 0.148 0.4317
Schistosoma mansoni alpha glucosidase 0.0042 0.1066 0.1198
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.1452 0.1452
Echinococcus granulosus acetylcholinesterase 0.0145 0.7285 0.7285
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0042 0.1051 0.1051
Brugia malayi acetyltransferase, GNAT family protein 0.0172 0.89 0.89
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0052 0.1689 0.3597
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0074 0.2976 0.2976
Loa Loa (eye worm) hypothetical protein 0.0045 0.1271 0.1271
Schistosoma mansoni hypothetical protein 0.0165 0.849 0.9539
Trichomonas vaginalis bromodomain-containing protein, putative 0.0052 0.1689 0.4927
Loa Loa (eye worm) hypothetical protein 0.0082 0.3503 0.3503
Trichomonas vaginalis maltase-glucoamylase, putative 0.0042 0.1066 0.3111
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.121 0.121
Loa Loa (eye worm) acetylcholinesterase 1 0.0145 0.7285 0.7285
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.121 0.121
Brugia malayi Bromodomain containing protein 0.0091 0.4054 0.4054
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0042 0.1066 0.1066
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.121 0.136
Schistosoma mansoni chromobox protein 0.0081 0.3429 0.3852
Echinococcus granulosus lysosomal alpha glucosidase 0.019 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0032 0.0467 0.1363
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.1066 0.3111
Echinococcus multilocularis carboxylesterase 5A 0.0145 0.7285 0.7285
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.1452 0.1452
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.1066 0.3111
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0071 0.2798 1
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.2798 0.3144
Echinococcus granulosus carboxylesterase 5A 0.0145 0.7285 0.7285
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0074 0.2976 0.2976
Echinococcus granulosus chromobox protein 1 0.0081 0.3429 0.3429
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0071 0.2798 0.2798
Echinococcus granulosus zinc finger protein 0.0027 0.0149 0.0149
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.121 0.121
Loa Loa (eye worm) hypothetical protein 0.0036 0.0676 0.0676
Trypanosoma brucei glucosidase, putative 0.0042 0.1066 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0524 0.0524
Trichomonas vaginalis conserved hypothetical protein 0.0032 0.0467 0.1363
Echinococcus granulosus neutral alpha glucosidase AB 0.0042 0.1066 0.1066
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.121 0.121
Trichomonas vaginalis chromobox protein, putative 0.0081 0.3429 1
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0052 0.1689 0.4927
Echinococcus granulosus chromobox protein 1 0.0081 0.3429 0.3429
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0172 0.89 0.89
Schistosoma mansoni hypothetical protein 0.0165 0.849 0.9539
Echinococcus multilocularis lysosomal alpha glucosidase 0.019 1 1
Echinococcus multilocularis acetylcholinesterase 0.0145 0.7285 0.7285
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0045 0.1271 0.2463
Schistosoma mansoni hypothetical protein 0.0033 0.0524 0.0589
Echinococcus multilocularis chromobox protein 1 0.0081 0.3429 0.3429
Schistosoma mansoni chromobox protein 0.0081 0.3429 0.3852
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0071 0.2798 1
Trichomonas vaginalis chromobox protein, putative 0.0049 0.148 0.4317
Trichomonas vaginalis sucrase-isomaltase, putative 0.0042 0.1066 0.3111
Schistosoma mansoni bromodomain containing protein 0.0078 0.3228 0.3628
Giardia lamblia Histone acetyltransferase GCN5 0.0046 0.1272 0.5
Brugia malayi PHD-finger family protein 0.0033 0.0524 0.0524
Echinococcus granulosus histone acetyltransferase KAT2B 0.0164 0.8446 0.8446
Onchocerca volvulus 0.011 0.5159 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0052 0.1689 0.1689
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0042 0.1066 0.3111
Loa Loa (eye worm) hypothetical protein 0.0033 0.0524 0.0524
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.121 0.121
Loa Loa (eye worm) hypothetical protein 0.0045 0.1223 0.1223
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0049 0.148 0.2868
Schistosoma mansoni alpha-glucosidase 0.0163 0.8401 0.944
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.1452 0.1452
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.2798 1
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.1271 0.3707
Loa Loa (eye worm) carboxylesterase 0.0145 0.7285 0.7285
Brugia malayi Heterochromatin protein 1 0.0081 0.3429 0.3429
Brugia malayi chromobox protein homolog 3 0.0045 0.1271 0.1271
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.121 0.121
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.1066 0.3111
Loa Loa (eye worm) hypothetical protein 0.0054 0.1774 0.1774
Toxoplasma gondii aldehyde dehydrogenase 0.0071 0.2798 1
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0172 0.89 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.1066 0.3111
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0052 0.1689 0.3597
Echinococcus granulosus fetal alzheimer antigen falz 0.0026 0.0107 0.0107
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.019 1 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0026 0.0107 0.0107
Loa Loa (eye worm) hypothetical protein 0.0052 0.164 0.164
Schistosoma mansoni alpha-glucosidase 0.0163 0.8401 0.944
Loa Loa (eye worm) bromodomain containing protein 0.0025 0.0014 0.0014
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.1066 0.5
Brugia malayi Glycosyl hydrolases family 31 protein 0.0042 0.1066 0.1066
Loa Loa (eye worm) hypothetical protein 0.0048 0.1452 0.1452
Trichomonas vaginalis chromobox protein, putative 0.0081 0.3429 1
Entamoeba histolytica acetyltransferase, GNAT family 0.0046 0.1272 1
Loa Loa (eye worm) acetyltransferase 0.0172 0.89 0.89
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.121 0.136
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0042 0.1051 0.1051
Echinococcus multilocularis chromobox protein 1 0.0081 0.3429 0.3429
Echinococcus granulosus acetylcholinesterase 0.0145 0.7285 0.7285
Onchocerca volvulus 0.0036 0.0676 0.1311
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.1271 0.3707
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.1066 0.3111
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0145 0.7285 0.8186
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.121 0.136
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.1066 0.5
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0052 0.1689 0.5
Brugia malayi Carboxylesterase family protein 0.0145 0.7285 0.7285
Schistosoma mansoni zinc finger protein 0.0027 0.0149 0.0167
Echinococcus multilocularis zinc finger protein 0.0027 0.0149 0.0149
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.2798 1
Plasmodium falciparum histone acetyltransferase GCN5 0.0046 0.1272 0.5
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0042 0.1066 0.3111
Echinococcus multilocularis geminin 0.0165 0.849 0.849
Loa Loa (eye worm) heterochromatin protein 1 0.0081 0.3429 0.3429
Echinococcus multilocularis neutral alpha glucosidase AB 0.0042 0.1066 0.1066
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.2798 1
Echinococcus multilocularis acetylcholinesterase 0.0145 0.7285 0.7285
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0071 0.2798 0.2798
Brugia malayi Bromodomain containing protein 0.0049 0.1468 0.1468
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.2798 0.3144
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0026 0.0107 0.0121
Echinococcus granulosus geminin 0.0165 0.849 0.849
Loa Loa (eye worm) hypothetical protein 0.0145 0.7285 0.7285
Loa Loa (eye worm) hypothetical protein 0.0145 0.7285 0.7285
Brugia malayi Carboxylesterase family protein 0.0145 0.7285 0.7285
Echinococcus multilocularis lysosomal alpha glucosidase 0.019 1 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 38 % Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells at 1 uM by scintillation counting analysis relative to control ChEMBL. 25063944
Inhibition (binding) = 38 % Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cells at 1 uM by scintillation counting analysis relative to control ChEMBL. 25063944
Inhibition (binding) = 49 % Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP level at 1 uM by scintillation counting analysis ChEMBL. 25063944
Ki (binding) = 90 nM Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells by scintillation counting analysis ChEMBL. 25063944

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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