Detailed information for compound 593364

Basic information

Technical information
  • TDR Targets ID: 593364
  • Name: N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamot hioylamino]ethyl]butanamide
  • MW: 413.707 | Formula: C13H15Cl3N4O3S
  • H donors: 3 H acceptors: 3 LogP: 3.51 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC(=O)NC(C(Cl)(Cl)Cl)NC(=S)Nc1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C13H15Cl3N4O3S/c1-2-3-10(21)18-11(13(14,15)16)19-12(24)17-8-4-6-9(7-5-8)20(22)23/h4-7,11H,2-3H2,1H3,(H,18,21)(H2,17,19,24)
  • InChiKey: YXOAGXRBNQCAEX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2,2,2-trichloro-1-[[[(4-nitrophenyl)amino]-thioxomethyl]amino]ethyl]butanamide
  • N-[2,2,2-trichloro-1-[(4-nitrophenyl)thiocarbamoylamino]ethyl]butyramide
  • CBDivE_011671

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 NADPH-dependent diflavin oxidoreductase 1 0.0114 0.2756 0.2719
Schistosoma mansoni carbonic anhydrase-related 0.0081 0.1407 0.1561
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0114 0.2756 0.4264
Loa Loa (eye worm) hypothetical protein 0.0114 0.2756 0.198
Brugia malayi serine/threonine-protein kinase plk-2 0.0092 0.1858 0.1106
Leishmania major p450 reductase, putative 0.0114 0.2756 0.2719
Loa Loa (eye worm) hypothetical protein 0.0081 0.1407 0.0486
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0114 0.2756 0.2719
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0081 0.1407 0.0546
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0114 0.2756 0.2719
Toxoplasma gondii hypothetical protein 0.0081 0.1407 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0114 0.2756 0.4264
Echinococcus granulosus carbonic anhydrase 0.0081 0.1407 0.1047
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0172 0.5162 1
Plasmodium falciparum nitric oxide synthase, putative 0.0114 0.2756 1
Loa Loa (eye worm) glutaminase 2 0.0266 0.9012 0.8906
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0114 0.2756 0.2719
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0114 0.2756 0.2719
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0081 0.1407 0.0546
Leishmania major cytochrome P450 reductase, putative 0.0101 0.2225 0.1111
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0092 0.1858 0.2122
Schistosoma mansoni NADPH flavin oxidoreductase 0.0057 0.0436 0.0484
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0081 0.1407 0.0486
Schistosoma mansoni carbonic anhydrase-related 0.0081 0.1407 0.1561
Echinococcus multilocularis carbonic anhydrase 0.0081 0.1407 0.1047
Brugia malayi flavodoxin family protein 0.0114 0.2756 0.2223
Mycobacterium ulcerans glutaminase 0.0266 0.9012 1
Loa Loa (eye worm) glutaminase 0.0266 0.9012 0.8906
Echinococcus multilocularis carbonic anhydrase II 0.0172 0.5162 1
Echinococcus multilocularis carbonic anhydrase 0.0081 0.1407 0.1047
Echinococcus multilocularis carbonic anhydrase 0.0081 0.1407 0.1047
Schistosoma mansoni cytochrome P450 reductase 0.0114 0.2756 0.3058
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0081 0.1407 0.0546
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.007 0.0968 0.1074
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0092 0.1858 0.0985
Echinococcus granulosus carbonic anhydrase II 0.0172 0.5162 1
Leishmania major carbonic anhydrase-like protein 0.0172 0.5162 1
Schistosoma mansoni hypothetical protein 0.0081 0.1407 0.1561
Schistosoma mansoni carbonic anhydrase-related 0.0081 0.1407 0.1561
Chlamydia trachomatis sulfite reductase 0.007 0.0968 0.5
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0081 0.1407 0.0546
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0114 0.2756 0.2719
Giardia lamblia Hypothetical protein 0.0101 0.2225 1
Giardia lamblia Nitric oxide synthase, inducible 0.0101 0.2225 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0172 0.5162 1
Schistosoma mansoni diflavin oxidoreductase 0.0057 0.04 0.0444
Echinococcus granulosus carbonic anhydrase 0.0081 0.1407 0.1047
Trichomonas vaginalis sulfite reductase, putative 0.0114 0.2756 0.1256
Loa Loa (eye worm) carbonic anhydrase 3 0.0172 0.5162 0.4644
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0172 0.5162 0.5728
Brugia malayi glutaminase DH11.1 0.0266 0.9012 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0172 0.5162 0.5214
Echinococcus granulosus carbonic anhydrase 0.0081 0.1407 0.1047
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0114 0.2756 0.2719
Loa Loa (eye worm) FAD binding domain-containing protein 0.0114 0.2756 0.198
Schistosoma mansoni glutaminase 0.0266 0.9012 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0114 0.2756 0.4264
Trypanosoma cruzi p450 reductase, putative 0.0114 0.2756 0.2719
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0114 0.2756 0.4264
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0081 0.1407 0.0546
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0114 0.2756 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.1407 0.0486
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0114 0.2756 0.2719
Trichomonas vaginalis glutaminase, putative 0.0266 0.9012 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0172 0.5162 0.5214
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0172 0.5162 0.4644
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0172 0.5162 0.5728
Loa Loa (eye worm) hypothetical protein 0.0081 0.1407 0.0486
Schistosoma mansoni serine/threonine protein kinase 0.0092 0.1858 0.2061
Schistosoma mansoni carbonic anhydrase 0.0081 0.1407 0.1561
Entamoeba histolytica serine/threonine protein kinase, putative 0.0092 0.1858 0.5
Onchocerca volvulus Serine\/threonine kinase homolog 0.0092 0.1858 0.5
Brugia malayi FAD binding domain containing protein 0.0114 0.2756 0.2223
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0092 0.1858 0.2122
Trypanosoma brucei carbonic anhydrase-like protein 0.0172 0.5162 1
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0101 0.2225 0.0513

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = -1.2 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = -0.54 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = -0.01 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 4 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 10 % GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. ChEMBL. 20485427
Inhibition (functional) = 14 % GSK_TCMDC: Inhibition of Plasmodium falciparum Dd2 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 93 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM ChEMBL. 20485427
Inhibition frequency index (IFI) (functional) = 7.64 Inhibition Frequency Index (IFI) GSK. 20485427
Percent growth inhibition (functional) = 4 % Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 10 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 14 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 93 % Percent inhibition of P. falciparum 3D7 growth (at 2 uM) GSK. 20485427
XC50 (functional) = 5.99 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 1.03207 uM GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole erythrocytes, using parasite LDH activity as an index of growth. ChEMBL. 20485427

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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