Detailed information for compound 415308

Basic information

Technical information
  • TDR Targets ID: 415308
  • Name: N-[4-nitro-2-[(2-phenylphenyl)methoxy]phenyl] methanesulfonamide
  • MW: 398.432 | Formula: C20H18N2O5S
  • H donors: 1 H acceptors: 4 LogP: 3.81 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1ccc(c(c1)OCc1ccccc1c1ccccc1)NS(=O)(=O)C
  • InChi: 1S/C20H18N2O5S/c1-28(25,26)21-19-12-11-17(22(23)24)13-20(19)27-14-16-9-5-6-10-18(16)15-7-3-2-4-8-15/h2-13,21H,14H2,1H3
  • InChiKey: TYTROJUHNSQTDK-UHFFFAOYSA-N  

Network

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Synonyms

  • N-[4-nitro-2-(2-phenylbenzyl)oxy-phenyl]methanesulfonamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 19, subfamily A, polypeptide 1 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
Trypanosoma cruzi cytochrome P450, putative cytochrome P450, family 19, subfamily A, polypeptide 1 503 aa 425 aa 18.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi hypothetical protein, conserved 0.0087 0 0.5
Leishmania major hypothetical protein, conserved 0.0087 0 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0087 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0087 0 0.5
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0087 0 0.5
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0245 0.6527 1
Leishmania major hypothetical protein, conserved 0.0087 0 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.0245 0.6527 0.6527
Schistosoma mansoni hypothetical protein 0.0245 0.6527 1
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0245 0.6527 1
Leishmania major hypothetical protein, conserved 0.0087 0 0.5
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0245 0.6527 0.6527
Plasmodium vivax hypothetical protein, conserved 0.0245 0.6527 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0087 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0087 0 0.5
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0245 0.6527 0.5
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0087 0 0.5
Brugia malayi brahma associated protein 60 kDa 0.0245 0.6527 1
Leishmania major hypothetical protein, conserved 0.0087 0 0.5
Chlamydia trachomatis SWIB complex protein 0.0245 0.6527 0.5
Schistosoma mansoni hypothetical protein 0.0245 0.6527 1
Loa Loa (eye worm) brahma associated protein 0.0245 0.6527 1
Echinococcus multilocularis tumor protein p63 0.0329 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0087 0 0.5
Chlamydia trachomatis DNA topoisomerase I 0.0245 0.6527 0.5
Brugia malayi brahma associated protein 60 kDa 0.0245 0.6527 1
Brugia malayi SWIB/MDM2 domain containing protein 0.0245 0.6527 1
Onchocerca volvulus 0.0245 0.6527 1
Trypanosoma brucei hypothetical protein, conserved 0.0087 0 0.5
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0245 0.6527 1
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0245 0.6527 0.6527
Schistosoma mansoni brg-1 associated factor 0.0245 0.6527 1
Schistosoma mansoni hypothetical protein 0.0245 0.6527 1
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0087 0 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0087 0 0.5
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0245 0.6527 1
Echinococcus granulosus SWI:SNF matrix associated 0.0245 0.6527 0.6527
Leishmania major hypothetical protein, conserved 0.0087 0 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.0245 0.6527 0.6527
Trypanosoma cruzi WLM domain containing protein, putative 0.0087 0 0.5
Trypanosoma cruzi WLM domain containing protein, putative 0.0087 0 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.0245 0.6527 0.6527
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0087 0 0.5
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0245 0.6527 1
Trichomonas vaginalis conserved hypothetical protein 0.0245 0.6527 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.26 uM Inhibition of aromatase (unknown origin) in human SKBR3 cells by tritiated water release assay ChEMBL. 18271519
IC50 (binding) = 0.26 uM Inhibition of aromatase (unknown origin) in human SKBR3 cells by tritiated water release assay ChEMBL. 18271519
Inhibition (binding) > 50 % Inhibition of aromatase in SK-BR-3 cells by tritiated water release assay at 2.5 uM ChEMBL. 17315855
Inhibition (binding) > 50 % Inhibition of aromatase in SK-BR-3 cells by tritiated water release assay at 2.5 uM ChEMBL. 17315855

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

2 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.