Detailed information for compound 1182263

Basic information

Technical information
  • TDR Targets ID: 1182263
  • Name: 3-[(2-bromophenyl)methoxy]-5-(5,6-dimethoxybe nzimidazol-1-yl)thiophene-2-carboxamide
  • MW: 488.354 | Formula: C21H18BrN3O4S
  • H donors: 1 H acceptors: 2 LogP: 4.42 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2c(cc1OC)ncn2c1cc(c(s1)C(=O)N)OCc1ccccc1Br
  • InChi: 1S/C21H18BrN3O4S/c1-27-16-7-14-15(8-17(16)28-2)25(11-24-14)19-9-18(20(30-19)21(23)26)29-10-12-5-3-4-6-13(12)22/h3-9,11H,10H2,1-2H3,(H2,23,26)
  • InChiKey: TUIAPCRJMAZDMG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[(2-bromophenyl)methoxy]-5-(5,6-dimethoxy-1-benzimidazolyl)-2-thiophenecarboxamide
  • 3-(2-bromobenzyl)oxy-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polo-like kinase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Onchocerca volvulus Serine\/threonine kinase homolog Get druggable targets OG5_127396 All targets in OG5_127396
Giardia lamblia Kinase, PLK Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei gambiense polo-like protein kinase,protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania braziliensis protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei polo-like protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum ko:K06631 polo-like kinase 1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania mexicana protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Entamoeba histolytica serine/threonine protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) PLK/PLK1 protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi serine/threonine-protein kinase plk-2 Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania infantum protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum Serine/threonine-protein kinase PLK1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania major protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
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
Trichomonas vaginalis bromodomain-containing protein, putative 0.0044 0.2737 0.3593
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0114 0.7618 0.6998
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.7618 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.3625 0.4759
Entamoeba histolytica serine/threonine protein kinase, putative 0.0114 0.7618 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0114 0.7618 0.6617
Schistosoma mansoni serine/threonine protein kinase 0.0114 0.7618 0.6617
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.7618 1
Loa Loa (eye worm) RNA binding protein 0.0065 0.4208 0.1775
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.7618 1
Echinococcus granulosus tar DNA binding protein 0.0065 0.4208 0.2109
Schistosoma mansoni tar DNA-binding protein 0.0065 0.4208 0.1775
Schistosoma mansoni tar DNA-binding protein 0.0065 0.4208 0.1775
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.7618 1
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0044 0.2737 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.7618 1
Brugia malayi RNA recognition motif domain containing protein 0.0065 0.4208 0.1775
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0044 0.2737 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.2958 0.0317
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.7618 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0114 0.7618 0.5
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0114 0.7618 0.6617
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.7618 0.5
Loa Loa (eye worm) TAR-binding protein 0.0065 0.4208 0.1775
Plasmodium falciparum histone acetyltransferase GCN5 0.004 0.2485 0.5
Brugia malayi RNA binding protein 0.0065 0.4208 0.1775
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0065 0.4208 0.1775
Trypanosoma brucei polo-like protein kinase 0.0114 0.7618 0.5
Onchocerca volvulus Serine\/threonine kinase homolog 0.0114 0.7618 0.5
Giardia lamblia Kinase, PLK 0.0114 0.7618 1
Schistosoma mansoni tar DNA-binding protein 0.0065 0.4208 0.1775
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.7618 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0144 0.9711 1
Echinococcus multilocularis tar DNA binding protein 0.0065 0.4208 0.1775
Schistosoma mansoni tar DNA-binding protein 0.0065 0.4208 0.1775
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.2958 0.0317
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.3625 0.4759
Schistosoma mansoni kinase 0.0058 0.373 0.1095
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0044 0.2737 0.5
Schistosoma mansoni tar DNA-binding protein 0.0065 0.4208 0.1775
Brugia malayi serine/threonine-protein kinase plk-2 0.0114 0.7618 0.6617
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.7618 1
Brugia malayi TAR-binding protein 0.0065 0.4208 0.1775
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0044 0.2737 0.3593

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2 nM Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay ChEMBL. 19097784
IC50 (functional) = 926 nM Antiproliferative activity against human HCT116 cells after 3 days by methylene blue stain technique ChEMBL. 19097784

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 19097784

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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