Detailed information for compound 916743

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 495.293 | Formula: C19H12Cl2N4O6S
  • H donors: 3 H acceptors: 7 LogP: 5.61 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)/C(=N/Nc1scc(n1)c1ccc(c(c1)Cl)Cl)/Cc1ccc(cc1[N+](=O)[O-])C(=O)O
  • InChi: 1S/C19H12Cl2N4O6S/c20-12-4-3-9(5-13(12)21)15-8-32-19(22-15)24-23-14(18(28)29)6-10-1-2-11(17(26)27)7-16(10)25(30)31/h1-5,7-8H,6H2,(H,22,24)(H,26,27)(H,28,29)/b23-14+
  • InChiKey: VEHKNWYCKQCWLR-OEAKJJBVSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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) hypothetical protein 0.0294 0.2712 0.27
Loa Loa (eye worm) hypothetical protein 0.0104 0.0827 0.0812
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0033 0.0122 0.0451
Brugia malayi Probable exocyst complex component Sec5 0.0054 0.0331 0.0211
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0086 0.0647 0.2386
Schistosoma mansoni fibrocystin l 0.0054 0.0331 0.1219
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0034 0.0135 0.0368
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0033 0.0122 0.0329
Loa Loa (eye worm) hypothetical protein 0.103 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0086 0.0647 0.1953
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0086 0.0647 0.0632
Echinococcus multilocularis FTZ F1 alpha 0.0086 0.0647 0.1953
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0086 0.0647 0.0531
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0086 0.0647 0.1953
Trypanosoma cruzi aminopeptidase, putative 0.0034 0.0135 0.3443
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0034 0.0135 0.0368
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0086 0.0647 0.0632
Trichomonas vaginalis conserved hypothetical protein 0.0054 0.0331 1
Echinococcus multilocularis aminopeptidase N 0.0116 0.0945 0.2877
Schistosoma mansoni nuclear receptor nhr-48 0.0033 0.0122 0.0451
Echinococcus granulosus semaphorin 1A 0.0123 0.1015 0.2858
Loa Loa (eye worm) hypothetical protein 0.0123 0.1015 0.1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0086 0.0647 0.0531
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0086 0.0647 0.0531
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0034 0.0135 0.004
Echinococcus granulosus semaphorin 5B 0.0123 0.1015 0.2858
Onchocerca volvulus 0.0116 0.0945 0.0833
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0086 0.0647 0.0632
Loa Loa (eye worm) hypothetical protein 0.0086 0.0647 0.0632
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0034 0.0135 0.3443
Loa Loa (eye worm) hypothetical protein 0.0033 0.0122 0.0106
Echinococcus multilocularis exocyst complex component 2 0.0054 0.0331 0.0974
Entamoeba histolytica protein kinase domain containing protein 0.0069 0.0481 1
Entamoeba histolytica hypothetical protein 0.0054 0.0331 0.5646
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0054 0.0331 1
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0057 0.0361 1
Trichomonas vaginalis conserved hypothetical protein 0.0054 0.0331 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0086 0.0647 0.2386
Schistosoma mansoni hypothetical protein 0.0123 0.1015 0.3743
Loa Loa (eye worm) aminopeptidase N 0.0034 0.0135 0.0119
Onchocerca volvulus 0.0086 0.0647 0.0531
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0086 0.0647 0.0531
Brugia malayi photoreceptor-specific nuclear receptor 0.0086 0.0647 0.0531
Schistosoma mansoni hypothetical protein 0.0171 0.1494 0.5509
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0162 0.14 0.1386
Loa Loa (eye worm) hypothetical protein 0.0053 0.0322 0.0306
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0033 0.0122 0.0329
Brugia malayi nuclear hormone receptor 0.0086 0.0647 0.0531
Brugia malayi Plexin repeat family protein 0.0294 0.2712 0.2622
Schistosoma mansoni hypothetical protein 0.0123 0.1015 0.3743
Trichomonas vaginalis conserved hypothetical protein 0.0054 0.0331 1
Loa Loa (eye worm) DR-78 0.0033 0.0122 0.0106
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0086 0.0647 0.2386
Echinococcus granulosus aminopeptidase N 0.0116 0.0945 0.2635
Brugia malayi hypothetical protein 0.0123 0.1015 0.0904
Loa Loa (eye worm) hypothetical protein 0.0123 0.1015 0.1
Brugia malayi hypothetical protein 0.0053 0.0322 0.0202
Schistosoma mansoni nuclear hormone receptor 0.0033 0.0122 0.0451
Loa Loa (eye worm) hypothetical protein 0.0053 0.0322 0.0306
Echinococcus multilocularis thyroid hormone receptor alpha 0.0086 0.0647 0.1953
Loa Loa (eye worm) hypothetical protein 0.0053 0.0322 0.0306
Loa Loa (eye worm) hypothetical protein 0.0086 0.0647 0.0632
Loa Loa (eye worm) hypothetical protein 0.0123 0.1015 0.1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0086 0.0647 0.168
Loa Loa (eye worm) hypothetical protein 0.0171 0.1494 0.148
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0034 0.0135 0.004
Onchocerca volvulus Tyrosine kinase homolog 0.0152 0.1303 0.1196
Loa Loa (eye worm) hypothetical protein 0.0033 0.0122 0.0106
Schistosoma mansoni semaphorin 5-related 0.0123 0.1015 0.3743
Loa Loa (eye worm) hypothetical protein 0.0033 0.0122 0.0106
Trichomonas vaginalis conserved hypothetical protein 0.0054 0.0331 1
Entamoeba histolytica cell surface protease gp63, putative 0.0054 0.0331 0.5646
Loa Loa (eye worm) plexin A 0.0348 0.3245 0.3235
Loa Loa (eye worm) hypothetical protein 0.0053 0.0322 0.0306
Onchocerca volvulus 0.0034 0.0135 0.0013
Brugia malayi Nuclear hormone receptor-like 1 0.0053 0.0322 0.0202
Trichomonas vaginalis conserved hypothetical protein 0.0054 0.0331 1
Echinococcus granulosus exocyst complex component 2 0.0054 0.0331 0.0667
Brugia malayi steroid hormone receptor 0.0086 0.0647 0.0531
Brugia malayi Nuclear hormone receptor-like 1 0.0053 0.0322 0.0202
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0034 0.0135 0.004
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0086 0.0647 0.2386
Schistosoma mansoni thyroid hormone receptor 0.0086 0.0647 0.2386
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0086 0.0647 0.0531
Onchocerca volvulus Bile acid receptor homolog 0.103 1 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0122 0.0106
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0086 0.0647 0.0632
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0086 0.0647 0.0632
Brugia malayi DNA-binding protein LAG-1 0.0054 0.0331 0.0211
Mycobacterium ulcerans aminopeptidase N PepN 0.0034 0.0135 0.5
Onchocerca volvulus 0.0123 0.1015 0.0904
Echinococcus multilocularis hypothetical protein 0.0123 0.1015 0.3093
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0086 0.0647 0.1953
Onchocerca volvulus Protein ultraspiracle homolog 0.0086 0.0647 0.0531
Echinococcus multilocularis plexin a4 0.0348 0.3245 1
Onchocerca volvulus 0.0294 0.2712 0.2622
Entamoeba histolytica hypothetical protein 0.0054 0.0331 0.5646
Loa Loa (eye worm) hypothetical protein 0.0033 0.0122 0.0106
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0086 0.0647 0.168
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0086 0.0647 0.2386
Brugia malayi plexin A 0.0348 0.3245 0.3162
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0053 0.0322 0.0946
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0086 0.0647 0.0531
Brugia malayi Peptidase family M1 containing protein 0.0034 0.0135 0.0013
Brugia malayi prolyl oligopeptidase family protein 0.0169 0.1476 0.137
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0057 0.0361 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0086 0.0647 0.1953
Echinococcus multilocularis transcription factor collier 0.0054 0.0331 0.0974
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0086 0.0647 0.0531
Loa Loa (eye worm) hypothetical protein 0.0033 0.0122 0.0106
Schistosoma mansoni coup transcription factor 0.0086 0.0647 0.2386
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0053 0.0322 0.0638
Loa Loa (eye worm) hypothetical protein 0.0033 0.0122 0.0106
Loa Loa (eye worm) hypothetical protein 0.0086 0.0647 0.0632
Brugia malayi Sema domain containing protein 0.0123 0.1015 0.0904
Loa Loa (eye worm) hypothetical protein 0.0033 0.0122 0.0106
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0086 0.0647 0.168
Loa Loa (eye worm) prolyl oligopeptidase 0.0169 0.1476 0.1462
Loa Loa (eye worm) hypothetical protein 0.0123 0.1015 0.1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0122 0.0106
Echinococcus granulosus Dipeptidyl peptidase 9 0.0057 0.0361 0.0765
Loa Loa (eye worm) hypothetical protein 0.0054 0.0331 0.0315
Loa Loa (eye worm) hypothetical protein 0.0086 0.0647 0.0632
Schistosoma mansoni hypothetical protein 0.0054 0.0331 0.1219
Loa Loa (eye worm) peptidase family M1 containing protein 0.0094 0.0726 0.0711
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0169 0.1476 0.4333
Brugia malayi Nuclear hormone receptor-like 1 0.0086 0.0647 0.0531
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0057 0.0361 0.5
Loa Loa (eye worm) hypothetical protein 0.0054 0.0331 0.0315
Brugia malayi hypothetical protein 0.0123 0.1015 0.0904
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0086 0.0647 0.0531
Schistosoma mansoni nuclear hormone receptor 0.0086 0.0647 0.2386
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0086 0.0647 0.0531
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0086 0.0647 0.0632
Onchocerca volvulus 0.0134 0.113 0.102
Loa Loa (eye worm) hypothetical protein 0.0086 0.0647 0.0632
Brugia malayi nuclear receptor NHR-88 0.0086 0.0647 0.0531
Loa Loa (eye worm) nuclear receptor NHR-67 0.0033 0.0122 0.0106
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0169 0.1476 0.4519
Echinococcus multilocularis nuclear receptor nhr 48 0.0033 0.0122 0.0329
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0053 0.0322 0.1186
Loa Loa (eye worm) hypothetical protein 0.0033 0.0122 0.0106
Schistosoma mansoni thyroid hormone receptor 0.0086 0.0647 0.2386
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0086 0.0647 0.2386
Entamoeba histolytica hypothetical protein 0.0054 0.0331 0.5646
Entamoeba histolytica tyrosin kinase, putative 0.0069 0.0481 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0086 0.0647 0.0531
Schistosoma mansoni retinoic acid receptor RXR 0.0086 0.0647 0.2386
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0086 0.0647 0.0531
Schistosoma mansoni plexin 0.0171 0.1494 0.5509
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0033 0.0122 0.0329
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0053 0.0322 0.0306
Entamoeba histolytica hypothetical protein 0.0054 0.0331 0.5646
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0033 0.0122 0.0451
Loa Loa (eye worm) hypothetical protein 0.0054 0.0331 0.0315
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0034 0.0135 0.0368
Trichomonas vaginalis conserved hypothetical protein 0.0054 0.0331 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0086 0.0647 0.1953
Loa Loa (eye worm) sema domain-containing protein 0.0123 0.1015 0.1
Brugia malayi Steroid receptor seven-up type 2 0.0086 0.0647 0.0531
Schistosoma mansoni nuclear receptor 0.0033 0.0122 0.0451
Trypanosoma cruzi Aminopeptidase M1, putative 0.0034 0.0135 0.3443
Echinococcus granulosus ecdysone induced protein 78C 0.0086 0.0647 0.168
Loa Loa (eye worm) hypothetical protein 0.0086 0.0647 0.0632
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0034 0.0135 0.0368
Brugia malayi hypothetical protein 0.0034 0.0135 0.0013
Echinococcus granulosus transcription factor collier 0.0054 0.0331 0.0667
Schistosoma mansoni RAR-like nuclear receptor 0.0086 0.0647 0.2386
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0086 0.0647 0.0531
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0033 0.0122 0.0106
Brugia malayi prolyl oligopeptidase family protein 0.0057 0.0361 0.0242
Loa Loa (eye worm) hypothetical protein 0.0082 0.0607 0.0592
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0053 0.0322 0.1186
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0057 0.0361 1
Brugia malayi IPT/TIG domain containing protein 0.0054 0.0331 0.0211
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0034 0.0135 0.0498
Brugia malayi Immunoglobulin I-set domain containing protein 0.0162 0.14 0.1293
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0057 0.0361 0.1332
Loa Loa (eye worm) hypothetical protein 0.0044 0.0228 0.0212
Loa Loa (eye worm) hypothetical protein 0.0123 0.1015 0.1
Loa Loa (eye worm) steroid hormone receptor 0.0086 0.0647 0.0632
Echinococcus multilocularis semaphorin 5B 0.0123 0.1015 0.3093
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0086 0.0647 0.168
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0086 0.0647 0.1953
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0086 0.0647 0.0531
Loa Loa (eye worm) hypothetical protein 0.0033 0.0122 0.0106
Schistosoma mansoni hypothetical protein 0.0054 0.0331 0.1219
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0034 0.0135 0.0368
Schistosoma mansoni plexin 0.0294 0.2712 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0034 0.0135 0.004
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0086 0.0647 0.0531
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0054 0.0331 1
Schistosoma mansoni nuclear hormone receptor 0.0033 0.0122 0.0451
Echinococcus granulosus plexin a4 0.0348 0.3245 1
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0054 0.0331 1
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0169 0.1476 0.137
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0086 0.0647 0.1953
Brugia malayi hypothetical protein 0.0044 0.0228 0.0107
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0034 0.0135 0.0498
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0086 0.0647 0.168
Loa Loa (eye worm) sema domain-containing protein 0.0123 0.1015 0.1
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0054 0.0331 1
Schistosoma mansoni zinc finger protein 0.0033 0.0122 0.0451
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0169 0.1476 0.5441
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0057 0.0361 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0057 0.0361 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0086 0.0647 0.168
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0034 0.0135 0.0368
Brugia malayi Sema domain containing protein 0.0123 0.1015 0.0904
Loa Loa (eye worm) hypothetical protein 0.0033 0.0122 0.0106
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0086 0.0647 0.2386
Loa Loa (eye worm) hypothetical protein 0.0086 0.0647 0.0632
Brugia malayi hypothetical protein 0.0053 0.0322 0.0202
Loa Loa (eye worm) nuclear hormone receptor 0.0033 0.0122 0.0106
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0086 0.0647 0.168
Brugia malayi nuclear receptor RXR 0.0053 0.0322 0.0202
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0033 0.0122 0.0329
Echinococcus granulosus FTZ F1 alpha 0.0086 0.0647 0.168
Trichomonas vaginalis conserved hypothetical protein 0.0054 0.0331 1
Schistosoma mansoni nuclear receptor 0.0033 0.0122 0.0451
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0033 0.0122 0.0329
Loa Loa (eye worm) hypothetical protein 0.0123 0.1015 0.1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0086 0.0647 0.0632
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.0022 0.0016 0.006
Loa Loa (eye worm) hypothetical protein 0.0033 0.0122 0.0106
Loa Loa (eye worm) hypothetical protein 0.0053 0.0322 0.0306
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0057 0.0361 0.1069
Brugia malayi Peptidase family M1 containing protein 0.0116 0.0945 0.0833
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0054 0.0331 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.0331 0.0315

Activities

Activity type Activity value Assay description Source Reference
Ratio IC50 (binding) = 0.6 Competitive binding affinity to human full length recombinant GST-tagged eIF4E expressed in Escherichia coli BL21(DE3) assessed as inhibition of eIF4E/eIF4G interaction by fluorescence polarization assay relative to parent compound ChEMBL. 24675136

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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