Detailed information for compound 454158

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 376.019 | Formula: C8H8Br2O5S
  • H donors: 3 H acceptors: 4 LogP: 1.85 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC(COc1c(sc(c1Br)Br)C(=O)O)O
  • InChi: 1S/C8H8Br2O5S/c9-4-5(15-2-3(12)1-11)6(8(13)14)16-7(4)10/h3,11-12H,1-2H2,(H,13,14)
  • InChiKey: ZPPRCGLTAGEFRQ-UHFFFAOYSA-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
Schistosoma mansoni hypothetical protein 0.0097 0.0533 0.0494
Loa Loa (eye worm) hypothetical protein 0.0276 0.1846 0.5952
Plasmodium falciparum plasmepsin I 0.0446 0.3101 1
Loa Loa (eye worm) inositol-1 0.0038 0.0095 0.0308
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0131 0.0784 0.0745
Loa Loa (eye worm) hypothetical protein 0.0055 0.0223 0.0719
Plasmodium vivax aspartyl protease, putative 0.0131 0.0784 0.2526
Loa Loa (eye worm) hypothetical protein 0.0373 0.2563 0.8263
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0131 0.0784 0.0745
Schistosoma mansoni neprilysin-2 (M13 family) 0.0188 0.1202 0.1165
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0095 1
Loa Loa (eye worm) hypothetical protein 0.0282 0.1894 0.6106
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0058 0.0241 0.02
Schistosoma mansoni inositol monophosphatase 0.0038 0.0095 0.0054
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0038 0.0095 0.5
Plasmodium vivax plasmepsin IV, putative 0.0446 0.3101 1
Echinococcus multilocularis calpain A 0.0058 0.0241 0.0651
Brugia malayi calpain family protein 1 0.0055 0.0223 0.087
Loa Loa (eye worm) hypothetical protein 0.0185 0.1177 0.3796
Brugia malayi aspartic protease BmAsp-2, identical 0.0131 0.0784 0.3058
Brugia malayi calpain family protein 1 0.0055 0.0223 0.087
Brugia malayi hypothetical protein 0.0131 0.0784 0.3058
Schistosoma mansoni hypothetical protein 0.0097 0.0533 0.0494
Schistosoma mansoni hypothetical protein 0.0097 0.0533 0.0494
Plasmodium falciparum plasmepsin VI 0.0446 0.3101 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0131 0.0784 0.0745
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0095 1
Brugia malayi peptidase family M13 containing protein 0.0091 0.0486 0.1895
Plasmodium falciparum plasmepsin IV 0.0446 0.3101 1
Schistosoma mansoni endothelin-converting enzyme-related 0.0091 0.0486 0.0446
Mycobacterium ulcerans zinc metalloprotease 0.0373 0.2563 1
Plasmodium falciparum plasmepsin X 0.037 0.2542 0.8197
Loa Loa (eye worm) calpain family protein 1 0.0055 0.0223 0.0719
Plasmodium vivax aspartyl protease, putative 0.037 0.2542 0.8197
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0058 0.0241 0.02
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0213 0.1387 0.4471
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0055 0.0223 0.0182
Plasmodium vivax SET domain protein, putative 0.0031 0.0042 0.0135
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0446 0.3101 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0131 0.0784 0.0745
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0188 0.1202 0.1165
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0131 0.0784 0.0745
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0058 0.0241 0.0677
Brugia malayi Pre-SET motif family protein 0.0031 0.0042 0.0164
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0095 1
Plasmodium falciparum plasmepsin VIII, putative 0.0131 0.0784 0.2526
Loa Loa (eye worm) hypothetical protein 0.0282 0.1894 0.6106
Schistosoma mansoni hypothetical protein 0.0097 0.0533 0.0494
Schistosoma mansoni neprilysin 0.0097 0.0533 0.0494
Echinococcus granulosus calpain A 0.0058 0.0241 0.0677
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0131 0.0784 0.0745
Loa Loa (eye worm) hypothetical protein 0.0276 0.1846 0.5952
Onchocerca volvulus 0.0131 0.0784 0.4749
Loa Loa (eye worm) hypothetical protein 0.0131 0.0784 0.2526
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0188 0.1202 0.1165
Brugia malayi follicle stimulating hormone receptor 0.0237 0.1564 0.6102
Loa Loa (eye worm) hypothetical protein 0.0031 0.0042 0.0135
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0058 0.0241 0.0651
Loa Loa (eye worm) hypothetical protein 0.0282 0.1894 0.6106
Schistosoma mansoni memapsin-2 (A01 family) 0.0131 0.0784 0.0745
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0188 0.1202 0.1165
Loa Loa (eye worm) zinc metallopeptidase 4 0.0091 0.0486 0.1566
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0446 0.3101 1
Echinococcus granulosus endothelin converting enzyme 1 0.0373 0.2563 0.8244
Schistosoma mansoni endothelin-converting enzyme-like 1 (damage-induced neuronal endopeptidase) 0.0091 0.0486 0.0446
Onchocerca volvulus 0.0185 0.1177 0.727
Toxoplasma gondii aspartyl protease 0.0131 0.0784 0.2526
Brugia malayi Pepsin A precursor 0.0131 0.0784 0.3058
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0131 0.0784 0.2526
Echinococcus granulosus inositol monophosphatase 1 0.0038 0.0095 0.0201
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0446 0.3101 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0042 0.0027
Brugia malayi Inositol-1 0.0038 0.0095 0.0372
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0373 0.2563 0.2531
Loa Loa (eye worm) hypothetical protein 0.0276 0.1846 0.5952
Loa Loa (eye worm) hypothetical protein 0.0373 0.2563 0.8263
Loa Loa (eye worm) peptidase family M13 containing protein 0.0276 0.1846 0.5952
Plasmodium falciparum plasmepsin VII 0.0131 0.0784 0.2526
Schistosoma mansoni cathepsin D (A01 family) 0.1383 1 1
Brugia malayi hypothetical protein 0.0131 0.0784 0.3058
Trichomonas vaginalis set domain proteins, putative 0.0243 0.1603 0.5017
Mycobacterium leprae probable zinc metalloprotease 0.0373 0.2563 1
Brugia malayi Peptidase family M13 containing protein 0.0373 0.2563 1
Plasmodium falciparum plasmepsin V 0.0131 0.0784 0.2526
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0237 0.1564 0.5042
Onchocerca volvulus 0.0131 0.0784 0.4749
Loa Loa (eye worm) aspartyl protease 6 0.0131 0.0784 0.2526
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0091 0.0486 0.0446
Loa Loa (eye worm) peptidase family M13 containing protein 0.0276 0.1846 0.5952
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0131 0.0784 0.0745
Plasmodium vivax aspartyl protease, putative 0.037 0.2542 0.8197
Loa Loa (eye worm) hypothetical protein 0.0049 0.0177 0.057
Echinococcus multilocularis calpain family protein 1, d 0.0041 0.0116 0.0241
Loa Loa (eye worm) hypothetical protein 0.0282 0.1894 0.6106
Schistosoma mansoni inositol monophosphatase 0.0038 0.0095 0.0054
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0091 0.0486 0.0446
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0038 0.0095 0.0308
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0038 0.0095 0.5
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0131 0.0784 0.2526
Plasmodium falciparum plasmepsin III 0.0131 0.0784 0.2526
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0373 0.2563 1
Toxoplasma gondii aspartyl protease ASP1 0.0446 0.3101 1
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0091 0.0486 0.0446
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0095 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.007 0.0225
Loa Loa (eye worm) hypothetical protein 0.0041 0.0116 0.0373
Plasmodium vivax aspartyl proteinase, putative 0.0446 0.3101 1
Brugia malayi aspartic protease BmAsp-1, identical 0.0131 0.0784 0.3058
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0446 0.3101 1
Plasmodium falciparum plasmepsin II 0.0446 0.3101 1
Loa Loa (eye worm) hypothetical protein 0.0276 0.1846 0.5952
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0446 0.3101 0.3072
Loa Loa (eye worm) hypothetical protein 0.0282 0.1894 0.6106
Schistosoma mansoni hypothetical protein 0.0097 0.0533 0.0494
Toxoplasma gondii peptidase family M13 protein 0.0373 0.2563 0.8263
Plasmodium falciparum plasmepsin IX 0.037 0.2542 0.8197
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0131 0.0784 0.0745
Loa Loa (eye worm) hypothetical protein 0.0131 0.0784 0.2526
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0091 0.0486 0.0446
Brugia malayi Eukaryotic aspartyl protease family protein 0.0131 0.0784 0.3058
Plasmodium vivax plasmepsin V, putative 0.0131 0.0784 0.2526
Loa Loa (eye worm) hypothetical protein 0.0282 0.1894 0.6106
Onchocerca volvulus 0.0243 0.1603 1
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0446 0.3101 1
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0373 0.2563 1
Toxoplasma gondii aspartyl protease ASP3 0.037 0.2542 0.8197
Loa Loa (eye worm) hypothetical protein 0.0446 0.3101 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.0042 0.0135
Plasmodium vivax aspartyl proteinase, putative 0.0131 0.0784 0.2526
Brugia malayi Pre-SET motif family protein 0.0213 0.1387 0.5411
Onchocerca volvulus 0.0034 0.007 0.0178
Schistosoma mansoni hypothetical protein 0.0097 0.0533 0.0494
Echinococcus multilocularis endothelin converting enzyme 1 0.0373 0.2563 0.8239
Loa Loa (eye worm) calpain family protein 1 0.0041 0.0116 0.0373
Echinococcus multilocularis inositol monophosphatase 1 0.0038 0.0095 0.0175
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0097 0.0533 0.0494
Loa Loa (eye worm) hypothetical protein 0.0373 0.2563 0.8263
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0188 0.1202 0.1165

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 2500 uM Inhibition of PTP1B assessed as pNPP hydrolysis ChEMBL. 17336064
IC50 (binding) > 2500 uM Inhibition of PTP1B assessed as pNPP hydrolysis ChEMBL. 17336064

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.
 
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External resources for this compound

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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