Detailed information for compound 149211

Basic information

Technical information
  • TDR Targets ID: 149211
  • Name: 2-[(4-nitrophenyl)sulfonylamino]-N-[1-oxo-1-[ (2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)ami no]propan-2-yl]-3-phenylpropanamide
  • MW: 536.604 | Formula: C20H20N6O6S3
  • H donors: 3 H acceptors: 8 LogP: 2.62 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(C(NS(=O)(=O)c1ccc(cc1)[N+](=O)[O-])Cc1ccccc1)NC(C(=O)Nc1nnc(s1)S)C
  • InChi: 1S/C20H20N6O6S3/c1-12(17(27)22-19-23-24-20(33)34-19)21-18(28)16(11-13-5-3-2-4-6-13)25-35(31,32)15-9-7-14(8-10-15)26(29)30/h2-10,12,16,25H,11H2,1H3,(H,21,28)(H,24,33)(H,22,23,27)
  • InChiKey: WXEFGNPPQHTRDV-UHFFFAOYSA-N  

Network

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Synonyms

  • N-[1-methyl-2-oxo-2-[(2-thioxo-3H-1,3,4-thiadiazol-5-yl)amino]ethyl]-2-[(4-nitrophenyl)sulfonylamino]-3-phenyl-propanamide
  • N-[1-methyl-2-oxo-2-[(2-thioxo-3H-1,3,4-thiadiazol-5-yl)amino]ethyl]-2-[(4-nitrophenyl)sulfonylamino]-3-phenylpropanamide
  • 2-[(4-nitrophenyl)sulfonylamino]-N-[1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenyl-propanamide
  • N-[2-keto-1-methyl-2-[(2-thioxo-3H-1,3,4-thiadiazol-5-yl)amino]ethyl]-2-(nosylamino)-3-phenyl-propionamide

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
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0003 0.0017 0.0074
Loa Loa (eye worm) hypothetical protein 0.0003 0.0017 0.0096
Brugia malayi hypothetical protein 0.0003 0.0017 0.0096
Schistosoma mansoni alpha(13)fucosyltransferase 0.0051 0.1789 0.4657
Chlamydia trachomatis dehyroquinate synthase 0.0108 0.3841 0.3587
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0046 0.1574 0.0692
Mycobacterium ulcerans 3-dehydroquinate synthase 0.0108 0.3841 0.3587
Echinococcus multilocularis glycoprotein 3 alpha L fucosyltransferase 0.0012 0.0339 0.1456
Schistosoma mansoni alpha(13)fucosyltransferase 0.0012 0.0339 0.0883
Echinococcus multilocularis Immunoglobulin 0.0003 0.0017 0.0074
Schistosoma mansoni alpha(13)fucosyltransferase 0.0012 0.0339 0.0883
Schistosoma mansoni vesicular amine transporter 0.0003 0.0017 0.0045
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0004 0.0051 0.0217
Echinococcus multilocularis alpha(13)fucosyltransferase 0.0012 0.0339 0.1456
Echinococcus granulosus defective proboscis extension response 0.0003 0.0017 0.0074
Echinococcus multilocularis tyrosine protein kinase shark 0.0066 0.233 1
Echinococcus multilocularis glycoprotein 3 alpha L fucosyltransferase 0.0012 0.0339 0.1456
Schistosoma mansoni alpha(13)fucosyltransferase 0.0051 0.1789 0.4657
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0032 0.1093 0.2026
Echinococcus granulosus glycoprotein 3 alpha L fucosyltransferase 0.0012 0.0339 0.1456
Echinococcus multilocularis neuroglian 0.0004 0.0043 0.0186
Loa Loa (eye worm) hypothetical protein 0.0004 0.0051 0.0283
Mycobacterium ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase 0.0277 1 1
Schistosoma mansoni cell adhesion molecule 0.0004 0.0051 0.0132
Loa Loa (eye worm) hypothetical protein 0.0003 0.0017 0.0096
Schistosoma mansoni alpha(13)fucosyltransferase 0.0051 0.1789 0.4657
Loa Loa (eye worm) hypothetical protein 0.0003 0.0017 0.0096
Loa Loa (eye worm) dihydrofolate reductase 0.0013 0.0395 0.2211
Schistosoma mansoni alpha(13)fucosyltransferase 0.0012 0.0339 0.0883
Schistosoma mansoni dihydrofolate reductase 0.0013 0.0395 0.103
Loa Loa (eye worm) hypothetical protein 0.0003 0.0017 0.0096
Echinococcus granulosus glycoprotein 3 alpha L fucosyltransferase 0.0012 0.0339 0.1456
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0046 0.1574 1
Schistosoma mansoni alpha(13)fucosyltransferase 0.0012 0.0339 0.0883
Schistosoma mansoni alpha(13)fucosyltransferase 0.0051 0.1789 0.4657
Loa Loa (eye worm) thymidylate synthase 0.0032 0.1093 0.6113
Mycobacterium tuberculosis Hypothetical protein 0.0015 0.0476 0.0232
Echinococcus multilocularis glycoprotein 3 alpha L fucosyltransferase 0.0012 0.0339 0.1456
Loa Loa (eye worm) hypothetical protein 0.0003 0.0017 0.0096
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0046 0.1574 0.5
Schistosoma mansoni tyrosine kinase 0.0066 0.233 0.6066
Brugia malayi Fibronectin type III domain containing protein 0.0003 0.0017 0.0096
Onchocerca volvulus 0.0032 0.1093 0.737
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0032 0.1093 0.2847
Brugia malayi alpha1,3-fucosyltransferase homologue 0.0051 0.1789 1
Brugia malayi hypothetical protein 0.0015 0.0476 0.2659
Echinococcus granulosus tyrosine protein kinase shark 0.0066 0.233 1
Mycobacterium tuberculosis 3-dehydroquinate synthase AroB 0.0108 0.3841 1
Echinococcus granulosus Immunoglobulin 0.0003 0.0017 0.0074
Echinococcus granulosus glycoprotein 3 alpha L fucosyltransferase 0.0012 0.0339 0.1456
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0032 0.1093 0.0727
Brugia malayi Immunoglobulin I-set domain containing protein 0.0003 0.0017 0.0096
Schistosoma mansoni 3-dehydroquinate synthase 0.0108 0.3841 1
Onchocerca volvulus Tyrosine kinase homolog 0.0043 0.1484 1
Onchocerca volvulus 0.0042 0.1433 0.9657
Chlamydia trachomatis UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0169 0.6074 0.5913
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0015 0.0476 0.1104
Onchocerca volvulus Alpha 1,3 fucosyltransferase homolog 0.0012 0.0339 0.2287
Echinococcus multilocularis dihydrofolate reductase 0.0013 0.0395 0.1697
Brugia malayi Fucosyl transferase family protein 0.0051 0.1789 1
Schistosoma mansoni alpha(13)fucosyltransferase 0.0012 0.0339 0.0883
Schistosoma mansoni nephrin 0.0004 0.0043 0.0113
Loa Loa (eye worm) hypothetical protein 0.0004 0.0077 0.0429
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0046 0.1574 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.0339 0.1897
Brugia malayi dihydrofolate reductase family protein 0.0013 0.0395 0.2211
Schistosoma mansoni tyrosine kinase 0.0065 0.2275 0.5923
Echinococcus granulosus twitchin 0.0004 0.0043 0.0186
Mycobacterium ulcerans thymidylate synthase 0.0032 0.1093 0.0727
Echinococcus granulosus neuroglian 0.0004 0.0043 0.0186
Echinococcus granulosus dihydrofolate reductase 0.0013 0.0395 0.1697
Schistosoma mansoni alpha 13/4 fucosyltransferase Lewis 1 0.004 0.1364 0.3552
Loa Loa (eye worm) fucosyl transferase 0.0051 0.1789 1
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0003 0.0017 0.0045
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0046 0.1574 0.5
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0169 0.6074 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0015 0.0476 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0046 0.1593 0.8907
Echinococcus multilocularis roundabout 2 0.0004 0.0077 0.0329
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.0277 1 1
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0169 0.6074 0.5
Echinococcus granulosus alpha13fucosyltransferase 0.0012 0.0339 0.1456
Echinococcus granulosus thymidylate synthase 0.0032 0.1093 0.4693
Echinococcus multilocularis Immunoglobulin 0.0003 0.0017 0.0074
Schistosoma mansoni alpha(13)fucosyltransferase 0.0012 0.0339 0.0883
Mycobacterium leprae 3-dehydroquinate synthase AroB 0.0108 0.3841 0.3587
Schistosoma mansoni alpha(13)fucosyltransferase 0.0012 0.0339 0.0883
Schistosoma mansoni alpha(13)fucosyltransferase 0.0012 0.0339 0.0883
Loa Loa (eye worm) hypothetical protein 0.0051 0.1789 1
Echinococcus multilocularis glycoprotein 3 alpha L fucosyltransferase 0.0012 0.0339 0.1456
Echinococcus multilocularis thymidylate synthase 0.0032 0.1093 0.4693
Loa Loa (eye worm) hypothetical protein 0.0004 0.0077 0.0429
Echinococcus multilocularis alpha(13)fucosyltransferase 0.0012 0.0339 0.1456
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0003 0.0017 0.0045
Echinococcus granulosus glycoprotein 3 alpha L fucosyltransferase 0.0012 0.0339 0.1456
Mycobacterium tuberculosis 3-phosphoshikimate 1-carboxyvinyltransferase AroA (5-enolpyruvylshikimate-3-phosphate synthase) (EPSP synthase) (EPSPS) 0.0108 0.3841 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0046 0.1574 1
Brugia malayi thymidylate synthase 0.0032 0.1093 0.6113
Brugia malayi Dihydrofolate reductase 0.0013 0.0395 0.2211
Loa Loa (eye worm) hypothetical protein 0.0003 0.0017 0.0096
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0046 0.1593 0.8907
Echinococcus multilocularis glycoprotein 3 alpha L fucosyltransferase 0.0012 0.0339 0.1456
Mycobacterium leprae probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS 0.0277 1 1
Schistosoma mansoni alpha(13)fucosyltransferase 0.0051 0.1789 0.4657
Echinococcus granulosus roundabout 2 0.0004 0.0077 0.0329
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0169 0.6074 0.5913

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 10 uM Inhibition of human matrix metalloproteinase-8 ChEMBL. 12217351
Ki (binding) = 12 uM Inhibition of human matrix metalloproteinase-2 ChEMBL. 12217351
Ki (binding) = 13 uM Inhibition of Clostridium histolyticum collagenase ChEMBL. 12217351
Ki (binding) = 15 uM Inhibition of human matrix metalloproteinase-1 ChEMBL. 12217351
Ki (binding) = 18 uM Inhibition of human matrix metalloproteinase-9 ChEMBL. 12217351

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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