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  


Substructure search Similarity search

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

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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