Detailed information for compound 1001310

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 361.392 | Formula: C16H11NO5S2
  • H donors: 3 H acceptors: 4 LogP: 3.65 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C1NC(=O)/C(=C/c2oc(cc2C)c2ccc(c(c2)O)C(=O)O)/S1
  • InChi: 1S/C16H11NO5S2/c1-7-4-12(8-2-3-9(15(20)21)10(18)5-8)22-11(7)6-13-14(19)17-16(23)24-13/h2-6,18H,1H3,(H,20,21)(H,17,19,23)/b13-6-
  • InChiKey: KYEWMUNQRWULNV-MLPAPPSSSA-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
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0037 0.0514 0.5
Loa Loa (eye worm) hypothetical protein 0.0037 0.0514 0.0719
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0039 0.0618 0.5
Mycobacterium ulcerans lipase LipD 0.0037 0.0514 0.5
Schistosoma mansoni tar DNA-binding protein 0.0133 0.5117 0.8528
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0618 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.0514 0.0604
Brugia malayi beta-lactamase family protein 0.0037 0.0514 0.0719
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0039 0.0618 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0176 0.7155 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0039 0.0618 1
Brugia malayi intermediate filament protein 0.0028 0.0087 0.0122
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.0514 0.0604
Mycobacterium leprae conserved hypothetical protein 0.0037 0.0514 0.5
Trypanosoma brucei glucosidase, putative 0.0039 0.0618 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0514 0.0719
Loa Loa (eye worm) hypothetical protein 0.0037 0.0514 0.0719
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0087 0.0122
Schistosoma mansoni tar DNA-binding protein 0.0133 0.5117 0.8528
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.1325 0.1851
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0514 0.0719
Mycobacterium ulcerans esterase/lipase LipP 0.0037 0.0514 0.5
Onchocerca volvulus 0.0037 0.0514 0.1211
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0511 0.0714
Schistosoma mansoni tar DNA-binding protein 0.0133 0.5117 0.8528
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0514 0.8318
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0039 0.0618 0.0864
Trichomonas vaginalis maltase-glucoamylase, putative 0.0039 0.0618 1
Echinococcus multilocularis tar DNA binding protein 0.0133 0.5117 0.7117
Leishmania major alpha glucosidase II subunit, putative 0.0039 0.0618 1
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0514 0.8318
Leishmania major hypothetical protein, conserved 0.0037 0.0514 0.8318
Onchocerca volvulus 0.0037 0.0514 0.1211
Brugia malayi TAR-binding protein 0.0133 0.5117 0.7152
Loa Loa (eye worm) RNA binding protein 0.0133 0.5117 0.7152
Loa Loa (eye worm) beta-lactamase 0.0037 0.0514 0.0719
Brugia malayi beta-lactamase 0.0037 0.0514 0.0719
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0133 0.5117 0.7152
Echinococcus granulosus lysosomal alpha glucosidase 0.0176 0.7155 1
Mycobacterium ulcerans hypothetical protein 0.0037 0.0514 0.5
Plasmodium vivax hypothetical protein, conserved 0.0037 0.0514 1
Schistosoma mansoni hypothetical protein 0.0037 0.0511 0.0719
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.1325 0.1851
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0618 1
Toxoplasma gondii ABC1 family protein 0.0037 0.0514 0.8318
Mycobacterium leprae Probable lipase LipE 0.0037 0.0514 0.5
Trichomonas vaginalis sucrase-isomaltase, putative 0.0039 0.0618 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0514 0.0724
Loa Loa (eye worm) hypothetical protein 0.0028 0.0087 0.0122
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0618 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0 0.5
Schistosoma mansoni alpha-glucosidase 0.0151 0.5985 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.1325 0.1851
Onchocerca volvulus 0.0037 0.0514 0.1211
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0618 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0514 0.0719
Brugia malayi Glycosyl hydrolases family 31 protein 0.0176 0.7155 1
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.0514 0.8318
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0039 0.0618 0.5
Brugia malayi beta-lactamase family protein 0.0037 0.0514 0.0719
Onchocerca volvulus 0.0102 0.3613 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0618 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0514 0.0724
Loa Loa (eye worm) hypothetical protein 0.0037 0.0511 0.0714
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0087 0.0122
Brugia malayi RNA binding protein 0.0133 0.5117 0.7152
Loa Loa (eye worm) hypothetical protein 0.0037 0.0514 0.0719
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.1325 0.1851
Echinococcus granulosus neutral alpha glucosidase AB 0.0039 0.0618 0.0751
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0618 1
Brugia malayi RNA recognition motif domain containing protein 0.0133 0.5117 0.7152
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0039 0.0618 1
Echinococcus granulosus tar DNA binding protein 0.0133 0.5117 0.7117
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0087 0.0122
Loa Loa (eye worm) hypothetical protein 0.0037 0.0514 0.0719
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0618 1
Echinococcus multilocularis neutral alpha glucosidase AB 0.0039 0.0618 0.0751
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0133 0.5117 0.8528
Schistosoma mansoni tar DNA-binding protein 0.0133 0.5117 0.8528
Loa Loa (eye worm) TAR-binding protein 0.0133 0.5117 0.7152
Schistosoma mansoni alpha glucosidase 0.0039 0.0618 0.09
Brugia malayi Glycosyl hydrolases family 31 protein 0.0039 0.0618 0.0864
Mycobacterium ulcerans beta-lactamase 0.0037 0.0514 0.5
Echinococcus multilocularis lysosomal alpha glucosidase 0.0176 0.7155 1
Schistosoma mansoni alpha-glucosidase 0.0151 0.5985 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0514 0.0719
Loa Loa (eye worm) hypothetical protein 0.0027 0.0063 0.0088
Echinococcus multilocularis lysosomal alpha glucosidase 0.0176 0.7155 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 134.58 uM Inhibition of HIV1 integrase 3'-processing activity using labelled oligonucleotide substrate by ELISA ChEMBL. 19447621
IC50 (binding) = 157.95 uM Inhibition of HIV1 integrase using labelled oligonucleotide substrate by ELISA ChEMBL. 19447621

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

Bibliographic References

No literature references available for this target.

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