Detailed information for compound 134130

Basic information

Technical information
  • TDR Targets ID: 134130
  • Name: 2-(3-nitro-4-phenylsulfanylbenzoyl)benzoic ac id
  • MW: 379.386 | Formula: C20H13NO5S
  • H donors: 1 H acceptors: 5 LogP: 4.69 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1cc(ccc1Sc1ccccc1)C(=O)c1ccccc1C(=O)O
  • InChi: 1S/C20H13NO5S/c22-19(15-8-4-5-9-16(15)20(23)24)13-10-11-18(17(12-13)21(25)26)27-14-6-2-1-3-7-14/h1-12H,(H,23,24)
  • InChiKey: DTEROUBEWKRJFQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(3-nitro-4-phenylsulfanyl-benzoyl)benzoic acid
  • 2-[[3-nitro-4-(phenylthio)phenyl]-oxomethyl]benzoic acid
  • 2-(3-nitro-4-phenylsulfanyl-phenyl)carbonylbenzoic acid
  • 2-[3-nitro-4-(phenylthio)benzoyl]benzoic acid
  • SR-01000639597-1
  • BTB 02886

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
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0299 1 1
Schistosoma mansoni immunophilin 0.0157 0.4849 0.4837
Plasmodium falciparum ataxin-2 like protein, putative 0.0052 0.1065 0.1874
Trypanosoma brucei PAB1-binding protein , putative 0.0052 0.1065 0.1874
Echinococcus granulosus fatty acid amide hydrolase 1 0.0102 0.2867 0.285
Brugia malayi hypothetical protein 0.0034 0.0396 0.0439
Toxoplasma gondii LsmAD domain-containing protein 0.0052 0.1065 1
Leishmania major hypothetical protein, conserved 0.0143 0.4356 0.8982
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0157 0.4849 0.4749
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0157 0.4849 1
Trypanosoma brucei lipase domain protein, putative 0.0143 0.4356 0.8941
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0157 0.4849 0.5
Trypanosoma brucei lipase domain protein, putative 0.0143 0.4356 0.8941
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0157 0.4849 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0052 0.1065 0.1874
Brugia malayi RNA, U transporter 1 0.008 0.2061 0.4013
Schistosoma mansoni fatty-acid amide hydrolase 0.0102 0.2867 0.285
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0157 0.4849 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0157 0.4849 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0157 0.4849 1
Onchocerca volvulus 0.0143 0.4356 0.5
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0157 0.4849 0.5
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0157 0.4849 1
Loa Loa (eye worm) lipase 0.0143 0.4356 0.4245
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0157 0.4849 0.4837
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0157 0.4849 0.5
Loa Loa (eye worm) FKBP5 protein 0.0157 0.4849 0.4749
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0157 0.4849 0.4837
Trypanosoma cruzi PAB1-binding protein , putative 0.0052 0.1065 0.2196
Loa Loa (eye worm) hypothetical protein 0.0135 0.4069 0.3953
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0102 0.2867 0.285
Loa Loa (eye worm) hypothetical protein 0.0102 0.2867 0.2728
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0157 0.4849 0.4837
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0135 0.4069 0.4054
Echinococcus granulosus importin subunit beta 1 0.0028 0.0192 0.0168
Echinococcus multilocularis snurportin 1 0.0299 1 1
Schistosoma mansoni amidase 0.0102 0.2867 0.285
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0157 0.4849 0.5
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0157 0.4849 1
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0157 0.4849 1
Schistosoma mansoni immunophilin 0.0157 0.4849 0.4837
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0157 0.4849 1
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0157 0.4849 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0102 0.2867 0.285
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0157 0.4849 1
Trichomonas vaginalis lipase containing protein, putative 0.0143 0.4356 0.8982
Echinococcus granulosus fatty acid amide hydrolase 1 0.0102 0.2867 0.285
Brugia malayi amidase 0.0102 0.2867 0.5745
Trichomonas vaginalis fk506-binding protein, putative 0.0157 0.4849 1
Schistosoma mansoni hypothetical protein 0.0299 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0143 0.4356 0.8982
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0135 0.4069 0.4054
Echinococcus granulosus sn1 specific diacylglycerol lipase beta 0.0143 0.4356 0.4342
Trypanosoma cruzi PAB1-binding protein , putative 0.0052 0.1065 0.2196
Trichomonas vaginalis immunophilin, putative 0.0157 0.4849 1
Trichomonas vaginalis lipase containing protein, putative 0.0143 0.4356 0.8982
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0157 0.4849 1
Echinococcus multilocularis importin subunit beta 1 0.0028 0.0192 0.0168
Brugia malayi hypothetical protein 0.0052 0.1065 0.1874
Leishmania major hypothetical protein, conserved 0.0052 0.1065 0.2196
Schistosoma mansoni immunophilin 0.0135 0.4069 0.4054
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0157 0.4849 1
Echinococcus multilocularis fk506 binding protein 0.0157 0.4849 0.4837
Leishmania major peptidylprolyl isomerase-like protein 0.0157 0.4849 1
Brugia malayi Lipase family protein 0.0143 0.4356 0.8941
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0157 0.4849 0.4837
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0157 0.4849 1
Leishmania major fk506-binding protein 1-like protein 0.0157 0.4849 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.1065 0.089
Trypanosoma cruzi hypothetical protein, conserved 0.0143 0.4356 0.8982
Plasmodium vivax ataxin-2 like protein, putative 0.0052 0.1065 0.1874
Schistosoma mansoni importin beta-1 0.0028 0.0192 0.0168
Echinococcus multilocularis sn1 specific diacylglycerol lipase beta 0.0143 0.4356 0.4342

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Compound (100 microM) was tested for inhibitory activity against thrombin; No inhibition ChEMBL. 15109641
IC50 (binding) Inhibitory activity against urokinase-type plasminogen activator at 100 uM; No inhibition ChEMBL. 15109641
IC50 (binding) Inhibition of matrix metalloproteinase-2 at 100 microM (inactive) ChEMBL. 15109641
IC50 (binding) Inhibition of Coagulation factor X at 100 uM; No inhibition ChEMBL. 15109641
IC50 (binding) Inhibition of matrix metalloproteinase-9 at 100 microM (inactive) ChEMBL. 15109641
IC50 (binding) Inhibition of collagenase at 100 uM (No inhibition) ChEMBL. 15109641
IC50 (binding) Inhibitory activity against trypsin at 100 uM; No inhibition ChEMBL. 15109641
IC50 (binding) 0 Inhibition of Coagulation factor X at 100 uM; No inhibition ChEMBL. 15109641
IC50 (binding) 0 Compound (100 microM) was tested for inhibitory activity against thrombin; No inhibition ChEMBL. 15109641
IC50 (binding) 0 Inhibitory activity against trypsin at 100 uM; No inhibition ChEMBL. 15109641
IC50 (binding) 0 Inhibition of matrix metalloproteinase-2 at 100 microM (inactive) ChEMBL. 15109641
IC50 (binding) 0 Inhibition of matrix metalloproteinase-9 at 100 microM (inactive) ChEMBL. 15109641
IC50 (binding) 0 Inhibition of collagenase at 100 uM (No inhibition) ChEMBL. 15109641
IC50 (binding) 0 Inhibitory activity against urokinase-type plasminogen activator at 100 uM; No inhibition ChEMBL. 15109641
IC50 (binding) 0 Inhibitory concentration against heparanase; No inhibition ChEMBL. 15109641
IC50 (functional) 0 % Compound (100 microM) was tested for percent inhibition against adhesion of human HT-1080 cells; No inhibition ChEMBL. 15109641
IC50 (functional) 0 % Compound (100 microM) was tested for percent inhibition against adhesion of human HeLa cells; No inhibition ChEMBL. 15109641
IC50 (binding) = 300 uM Compound was tested for inhibitory activity against heparanase ChEMBL. 15109641
IC50 (binding) = 300 uM Compound was tested for inhibitory activity against heparanase ChEMBL. 15109641

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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