Detailed information for compound 1135236

Basic information

Technical information
  • TDR Targets ID: 1135236
  • Name: 1-(4-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)- 1,2,4-triazole
  • MW: 356.333 | Formula: C17H16N4O5
  • H donors: 0 H acceptors: 4 LogP: 3.07 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(cc(c1OC)OC)c1ncnn1c1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C17H16N4O5/c1-24-14-8-11(9-15(25-2)16(14)26-3)17-18-10-19-20(17)12-4-6-13(7-5-12)21(22)23/h4-10H,1-3H3
  • InChiKey: YPKMUZAUTGBMSU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • Oprea1_042533

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei protein kinase, putative 0.006 0.9814 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.006 0.9814 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0059 0.9589 0.9746
Loa Loa (eye worm) hypothetical protein 0.0019 0.2618 0.1892
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0525 0.0535
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.006 0.9814 1
Echinococcus granulosus mitogen activated protein kinase 3 0.006 0.9814 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0525 0.0535
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 0.0535
Echinococcus multilocularis GPCR, family 2 0.0019 0.2618 0.2161
Trichomonas vaginalis helicase, putative 0.0007 0.0525 0.0535
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 0.0535
Schistosoma mansoni hypothetical protein 0.004 0.6362 0.6322
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0059 0.9589 0.9746
Brugia malayi CXXC zinc finger family protein 0.0029 0.4393 0.3905
Trichomonas vaginalis CMGC family protein kinase 0.006 0.9814 1
Schistosoma mansoni hypothetical protein 0.0019 0.2618 0.2537
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.006 0.9814 0.5
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.006 0.9814 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.4393 0.3892
Schistosoma mansoni cpg binding protein 0.0031 0.4678 0.4619
Schistosoma mansoni hypothetical protein 0.0019 0.2618 0.2537
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0939 0.0332
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0525 0.0535
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0525 0.0535
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.006 0.9814 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 0.0535
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.2618 0.2161
Echinococcus granulosus cpg binding protein 0.0031 0.4678 0.4405
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.006 0.9814 0.5
Trichomonas vaginalis CMGC family protein kinase 0.006 0.9814 1
Trichomonas vaginalis CMGC family protein kinase 0.006 0.9814 1
Echinococcus granulosus mitogen activated protein kinase 0.006 0.9814 1
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.6362 0.6119
Brugia malayi Calcitonin receptor-like protein seb-1 0.0059 0.9589 0.9746
Loa Loa (eye worm) hypothetical protein 0.0059 0.9589 0.9746
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0634 0.0531
Echinococcus multilocularis mitogen activated protein kinase 3 0.006 0.9814 1
Brugia malayi Latrophilin receptor protein 2 0.0019 0.2618 0.191
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 0.0535
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0939 0.0332
Echinococcus multilocularis mitogen activated protein kinase 0.006 0.9814 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 0.0535
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.006 0.9814 0.5
Schistosoma mansoni cpg binding protein 0.0029 0.4393 0.4331
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.2618 0.2161
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.2618 0.191
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.006 0.9814 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0525 0.0535
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.2618 0.1892
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0525 0.0535
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.006 0.9814 0.5
Brugia malayi MAP kinase sur-1 0.006 0.9814 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.2618 0.2161
Schistosoma mansoni cpg binding protein 0.0031 0.4678 0.4619
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0525 0.0535
Echinococcus granulosus GPCR family 2 0.0019 0.2618 0.2161
Schistosoma mansoni serine/threonine protein kinase 0.006 0.9814 0.9812
Echinococcus multilocularis cpg binding protein 0.0031 0.4678 0.4405
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 0.0535
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 0.0535
Loa Loa (eye worm) hypothetical protein 0.004 0.6362 0.611
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0525 0.0535
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.2618 0.2161
Schistosoma mansoni hypothetical protein 0.0019 0.2618 0.2537
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 0.0535
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 0.0535
Giardia lamblia Kinase, CMGC MAPK 0.006 0.9814 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.2618 0.2537
Trichomonas vaginalis CMGC family protein kinase 0.006 0.9814 1
Onchocerca volvulus 0.0029 0.4393 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 10 uM Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay ChEMBL. 20420439
IC50 (functional) > 10 uM Antiproliferative activity against human K562 cells after 72 hrs by MTT assay ChEMBL. 20420439
IC50 (functional) > 10 uM Antiproliferative activity against human Jurkat cells after 72 hrs by MTT assay ChEMBL. 20420439
IC50 (functional) > 10 uM Antiproliferative activity against human HL60 cells after 72 hrs by MTT assay ChEMBL. 20420439
IC50 (functional) > 10 uM Antiproliferative activity against human A549 cells after 72 hrs by MTT assay ChEMBL. 20420439
IC50 (functional) > 10 uM Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay ChEMBL. 20420439

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 20420439

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

No literature references available for this target.

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