Detailed information for compound 150633

Basic information

Technical information
  • TDR Targets ID: 150633
  • Name: 1-(2,4-dinitrophenyl)sulfonyl-2-(2-pyridin-2- ylethyl)benzimidazole
  • MW: 453.428 | Formula: C20H15N5O6S
  • H donors: 0 H acceptors: 8 LogP: 3.54 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1cc(ccc1S(=O)(=O)n1c(CCc2ccccn2)nc2c1cccc2)[N+](=O)[O-]
  • InChi: 1S/C20H15N5O6S/c26-24(27)15-9-10-19(18(13-15)25(28)29)32(30,31)23-17-7-2-1-6-16(17)22-20(23)11-8-14-5-3-4-12-21-14/h1-7,9-10,12-13H,8,11H2
  • InChiKey: UPXAUIJOYSWNPM-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-(2,4-dinitrophenyl)sulfonyl-2-[2-(2-pyridyl)ethyl]benzimidazole
  • 1H-Benzimidazole, 1-[(2,4-dinitrophenyl)sulfonyl]-2-[2-(2-pyridinyl)ethyl]-
  • AIDS-154051
  • AIDS154051

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 endonuclease G, putative 0.0063 0 0.5
Leishmania major endonuclease G, putative 0.0063 0 0.5
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0104 0.2329 0.2329
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0104 0.2329 0.2563
Loa Loa (eye worm) hypothetical protein 0.0104 0.2329 0.1068
Leishmania major DNA/RNA non-specific endonuclease-like protein 0.0063 0 0.5
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0104 0.2329 0.2329
Brugia malayi Thrombospondin type 1 domain containing protein 0.0225 0.9088 0.9088
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0104 0.2329 0.2563
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0104 0.2329 0.2329
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0088 0.1412 0.1412
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0104 0.2329 0.2329
Echinococcus granulosus ectonucleotide 0.0088 0.1412 0.1412
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0104 0.2329 0.2329
Trypanosoma brucei endonuclease G, putative 0.0063 0 0.5
Trypanosoma cruzi endonuclease G, putative 0.0063 0 0.5
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0104 0.2329 0.2563
Loa Loa (eye worm) hypothetical protein 0.0241 1 1
Trypanosoma cruzi endonuclease G, putative 0.0063 0 0.5
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0104 0.2329 0.2329
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0088 0.1412 0.1412
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0104 0.2329 0.2563
Echinococcus granulosus survival motor neuron protein 1 0.0241 1 1
Toxoplasma gondii DNA/RNA non-specific endonuclease 0.0063 0 0.5
Trypanosoma brucei endonuclease G, putative 0.0063 0 0.5
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0104 0.2329 0.2329
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0104 0.2329 0.2329
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0063 0 0.5
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0104 0.2329 0.2329
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0063 0 0.5
Onchocerca volvulus 0.0225 0.9088 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0104 0.2329 0.2329
Echinococcus multilocularis ectonucleotide 0.0088 0.1412 0.1412
Loa Loa (eye worm) hypothetical protein 0.0104 0.2329 0.1068
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0104 0.2329 0.2329
Loa Loa (eye worm) hypothetical protein 0.0104 0.2329 0.1068
Echinococcus multilocularis survival motor neuron protein 1 0.0241 1 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0104 0.2329 0.2329
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.0225 0.9088 0.8938
Schistosoma mansoni hypothetical protein 0.0225 0.9088 1

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 32 ug ml-1 Cytotoxic concentration reducing HEL cell growth by 50%. ChEMBL. 12217359
CC50 (functional) = 32 ug ml-1 Cytotoxic concentration reducing HEL cell growth by 50%. ChEMBL. 12217359
IC50 (functional) = 2.1 ug ml-1 Antiproliferative activity was tested against murine leukemia cells-L1210/0 ChEMBL. 12217359
IC50 (functional) = 2.1 ug ml-1 Antiproliferative activity was tested against murine leukemia cells-L1210/0 ChEMBL. 12217359
IC50 (functional) = 2.6 ug ml-1 Antiproliferative activity was tested against human T-lymphocyte cells-Molt 4/C8 ChEMBL. 12217359
IC50 (functional) = 3.4 ug ml-1 Antiproliferative activity was tested against human T-lymphocyte cells-CEM/0 ChEMBL. 12217359
IC50 (functional) > 20 ug ml-1 Antiviral activity was tested against TK+ varicella-zoster virus YS which reduces virus plaque formation by 50% ChEMBL. 12217359
IC50 (functional) > 20 ug ml-1 Antiviral activity was tested against TK+ varicella-zoster virus OKA which reduces virus plaque formation by 50% ChEMBL. 12217359
IC50 (functional) > 20 ug ml-1 Antiviral activity was tested against TK- varicella-zoster virus 07/1 which reduces virus plaque formation by 50% ChEMBL. 12217359
IC50 (functional) > 20 ug ml-1 Antiviral activity was tested against TK- varicella-zoster virus YS/R which reduces virus plaque formation by 50% ChEMBL. 12217359
IC50 (functional) = 30 ug ml-1 Antiviral activity was tested against human cytomegalovirus AD-169 which reduces virus plaque formation by 50% ChEMBL. 12217359
IC50 (functional) = 32 ug ml-1 Antiviral activity was tested against human cytomegalovirus Davis which reduces virus plaque formation by 50% ChEMBL. 12217359
MCC (functional) > 50 ug ml-1 Minimum cytotoxic concentration against HEL cell morphology. ChEMBL. 12217359
MCC (functional) > 50 ug ml-1 Minimum cytotoxic concentration against HEL cell morphology. ChEMBL. 12217359

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 12217359

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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