Detailed information for compound 146168

Basic information

Technical information
  • TDR Targets ID: 146168
  • Name: 2-[(3-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)c1cccc(c1)[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(10-13-6-3-2-4-7-13)25-35(31,32)15-9-5-8-14(11-15)26(29)30/h2-9,11-12,16,25H,10H2,1H3,(H,21,28)(H,24,33)(H,22,23,27)
  • InChiKey: CRCHRLLZPJQYMX-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-[(3-nitrophenyl)sulfonylamino]-3-phenyl-propanamide
  • N-[1-methyl-2-oxo-2-[(2-thioxo-3H-1,3,4-thiadiazol-5-yl)amino]ethyl]-2-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanamide
  • 2-[(3-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-[(3-nitrophenyl)sulfonylamino]-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
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1154 0.2957
Brugia malayi latrophilin 2 splice variant baaae 0.0106 0.2064 0.3839
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0049 0.0752 0.1928
Leishmania major hypothetical protein, conserved 0.0081 0.1472 1
Echinococcus granulosus GPCR family 2 0.0049 0.0752 0.1928
Plasmodium falciparum ataxin-2 like protein, putative 0.0081 0.1472 1
Echinococcus multilocularis Aminotransferase class III 0.0064 0.1098 0.2813
Mycobacterium tuberculosis Probable glutamate-1-semialdehyde 2,1-aminomutase HemL (GSA) (glutamate-1-semialdehyde aminotransferase) (GSA-at) 0.0064 0.1098 0.1098
Schistosoma mansoni hypothetical protein 0.0049 0.0752 0.1928
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0064 0.1098 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0186 0.3902 1
Schistosoma mansoni hypothetical protein 0.0049 0.0752 0.1928
Echinococcus multilocularis ornithine aminotransferase 0.0064 0.1098 0.2813
Loa Loa (eye worm) latrophilin receptor protein 2 0.0049 0.0752 0.1399
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0049 0.0752 0.1928
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1154 0.2957
Echinococcus granulosus ornithine aminotransferase 0.0064 0.1098 0.2813
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0186 0.3902 0.7257
Mycobacterium ulcerans hypothetical protein 0.0452 1 1
Loa Loa (eye worm) RNA binding protein 0.0067 0.1154 0.2146
Brugia malayi hypothetical protein 0.0052 0.0816 0.1519
Loa Loa (eye worm) MH2 domain-containing protein 0.0126 0.2508 0.4666
Loa Loa (eye worm) transcription factor SMAD2 0.0126 0.2508 0.4666
Trypanosoma cruzi PAB1-binding protein , putative 0.0081 0.1472 1
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0064 0.1098 0.5
Brugia malayi TAR-binding protein 0.0067 0.1154 0.2146
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0155 0.3194 0.594
Loa Loa (eye worm) hypothetical protein 0.0049 0.0752 0.1399
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0186 0.3902 1
Echinococcus multilocularis GPCR, family 2 0.0049 0.0752 0.1928
Onchocerca volvulus 0.025 0.5376 1
Echinococcus multilocularis tar DNA binding protein 0.0067 0.1154 0.2957
Trypanosoma cruzi PAB1-binding protein , putative 0.0081 0.1472 1
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0452 1 1
Brugia malayi RNA binding protein 0.0067 0.1154 0.2146
Brugia malayi Latrophilin receptor protein 2 0.0049 0.0752 0.1399
Schistosoma mansoni hypothetical protein 0.0036 0.0452 0.1158
Brugia malayi Calcitonin receptor-like protein seb-1 0.0155 0.3194 0.594
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0064 0.1098 0.2042
Mycobacterium tuberculosis Probable aminotransferase 0.0452 1 1
Loa Loa (eye worm) hypothetical protein 0.0155 0.3194 0.594
Mycobacterium tuberculosis Probable acetylornithine aminotransferase ArgD 0.0064 0.1098 0.1098
Loa Loa (eye worm) pax transcription factor protein 2 0.025 0.5376 1
Toxoplasma gondii LsmAD domain-containing protein 0.0081 0.1472 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0049 0.0752 0.1928
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0064 0.1098 0.2813
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0186 0.3902 1
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1154 0.2957
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.1154 0.2146
Echinococcus granulosus Aminotransferase class III 0.0064 0.1098 0.2813
Echinococcus multilocularis ornithine aminotransferase 0.0064 0.1098 0.2813
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1154 0.2957
Loa Loa (eye worm) hypothetical protein 0.0081 0.1472 0.2738
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0036 0.0452 0.1158
Schistosoma mansoni hypothetical protein 0.0049 0.0752 0.1928
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0049 0.0752 0.1399
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0064 0.1098 0.7457
Mycobacterium tuberculosis Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) 0.0064 0.1098 0.1098
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0186 0.3902 1
Schistosoma mansoni hypothetical protein 0.0106 0.2064 0.5289
Brugia malayi MH2 domain containing protein 0.0126 0.2508 0.4666
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0186 0.3902 1
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0036 0.0452 0.1158
Echinococcus granulosus tar DNA binding protein 0.0067 0.1154 0.2957
Loa Loa (eye worm) TAR-binding protein 0.0067 0.1154 0.2146
Brugia malayi N-terminal motif family protein 0.0188 0.3938 0.7325
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0186 0.3902 1
Loa Loa (eye worm) hypothetical protein 0.0188 0.3938 0.7325
Schistosoma mansoni hypothetical protein 0.0049 0.0752 0.1928
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1154 0.2957
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0452 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0081 0.1472 1
Loa Loa (eye worm) hypothetical protein 0.0106 0.2064 0.3839
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0049 0.0752 0.1928
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0186 0.3902 1
Trypanosoma brucei PAB1-binding protein , putative 0.0081 0.1472 1
Plasmodium vivax ornithine aminotransferase, putative 0.0064 0.1098 0.7457
Mycobacterium tuberculosis Probable ornithine aminotransferase (N-terminus part) RocD1 (ornithine--oxo-acid aminotransferase) 0.0064 0.1098 0.1098
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0452 1 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.1154 0.2146
Brugia malayi hypothetical protein 0.0081 0.1472 0.2738
Plasmodium vivax ataxin-2 like protein, putative 0.0081 0.1472 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0186 0.3902 0.7257
Brugia malayi Pax transcription factor protein 2 0.025 0.5376 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0155 0.3194 0.594
Plasmodium falciparum ornithine aminotransferase 0.0064 0.1098 0.7457

Activities

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