Detailed information for compound 288321

Basic information

Technical information
  • TDR Targets ID: 288321
  • Name: N-heptan-4-yl-5-methyl-3-(2,4,6-trimethylphen yl)triazolo[4,5-d]pyrimidin-7-amine
  • MW: 366.503 | Formula: C21H30N6
  • H donors: 1 H acceptors: 4 LogP: 5.77 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC(Nc1nc(C)nc2c1nnn2c1c(C)cc(cc1C)C)CCC
  • InChi: 1S/C21H30N6/c1-7-9-17(10-8-2)24-20-18-21(23-16(6)22-20)27(26-25-18)19-14(4)11-13(3)12-15(19)5/h11-12,17H,7-10H2,1-6H3,(H,22,23,24)
  • InChiKey: MGRCDMXDKKALGC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-methyl-N-(1-propylbutyl)-3-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidin-7-amine
  • 5-methyl-N-(1-propylbutyl)-3-(2,4,6-trimethylphenyl)-7-triazolo[4,5-d]pyrimidinamine
  • N-heptan-4-yl-5-methyl-3-(2,4,6-trimethylphenyl)-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine
  • (3-mesityl-5-methyl-triazolo[4,5-d]pyrimidin-7-yl)-(1-propylbutyl)amine
  • N-heptan-4-yl-5-methyl-3-(2,4,6-trimethylphenyl)triazolo[4,5-e]pyrimidin-7-amine
  • 5-methyl-N-(1-propylbutyl)-3-(2,4,6-trimethylphenyl)triazolo[4,5-e]pyrimidin-7-amine
  • 5-methyl-N-(1-propylbutyl)-3-(2,4,6-trimethylphenyl)-7-triazolo[4,5-e]pyrimidinamine
  • [5-methyl-3-(2,4,6-trimethylphenyl)triazolo[4,5-e]pyrimidin-7-yl]-(1-propylbutyl)amine
  • N-heptan-4-yl-5-methyl-3-(2,4,6-trimethylphenyl)-[1,2,3]triazolo[4,5-e]pyrimidin-7-amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens corticotropin releasing hormone receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative Get druggable targets OG5_130760 All targets in OG5_130760
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 Get druggable targets OG5_130760 All targets in OG5_130760
Schistosoma japonicum IPR001879,Hormone receptor, extracellular,domain-containing Get druggable targets OG5_130760 All targets in OG5_130760
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 Get druggable targets OG5_130760 All targets in OG5_130760
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130760 All targets in OG5_130760
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c corticotropin releasing hormone receptor 1 444 aa 445 aa 25.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major p450 reductase, putative 0.0434 1 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0434 1 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0434 1 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0434 1 0.5
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0434 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0245 0.2969 0.2969
Leishmania major cytochrome P450 reductase, putative 0.0384 0.8159 0.8159
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0384 0.8159 0.8159
Entamoeba histolytica type A flavoprotein, putative 0.0166 0 0.5
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0434 1 1
Trichomonas vaginalis sulfite reductase, putative 0.0434 1 1
Chlamydia trachomatis sulfite reductase 0.0268 0.3805 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0166 0 0.5
Giardia lamblia Hypothetical protein 0.0384 0.8159 0.5
Brugia malayi FAD binding domain containing protein 0.0434 1 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0434 1 1
Brugia malayi FAD binding domain containing protein 0.0268 0.3805 0.3805
Loa Loa (eye worm) FAD binding domain-containing protein 0.0434 1 1
Echinococcus multilocularis methionine synthase reductase 0.0268 0.3805 0.277
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0434 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0268 0.3805 0.3805
Schistosoma mansoni NADPH flavin oxidoreductase 0.0218 0.1964 0.0151
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0434 1 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0434 1 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0268 0.3805 0.2407
Trypanosoma cruzi p450 reductase, putative 0.0434 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0166 0 0.5
Echinococcus granulosus methionine synthase reductase 0.0268 0.3805 0.277
Entamoeba histolytica type A flavoprotein, putative 0.0166 0 0.5
Plasmodium vivax flavodoxin domain containing protein 0.0384 0.8159 0.8159
Giardia lamblia Nitric oxide synthase, inducible 0.0384 0.8159 0.5
Plasmodium falciparum nitric oxide synthase, putative 0.0434 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0215 0.1841 0.5
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0434 1 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0434 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0215 0.1841 0.5
Schistosoma mansoni cytochrome P450 reductase 0.0434 1 1
Loa Loa (eye worm) hypothetical protein 0.0434 1 1
Treponema pallidum flavodoxin 0.0166 0 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0434 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0166 0 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0434 1 1
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0434 1 1
Loa Loa (eye worm) hypothetical protein 0.0245 0.2969 0.2969

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 4 nM Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells ChEMBL. 10072681
Ki (binding) = 4 nM Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells ChEMBL. 10072681

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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