Detailed information for compound 1187692

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 443.491 | Formula: C18H21NO8S2
  • H donors: 4 H acceptors: 8 LogP: 2.59 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(cc1O)S(=O)(=O)N(S(=O)(=O)c1ccc(c(c1)O)O)C1CCCCC1
  • InChi: 1S/C18H21NO8S2/c20-15-8-6-13(10-17(15)22)28(24,25)19(12-4-2-1-3-5-12)29(26,27)14-7-9-16(21)18(23)11-14/h6-12,20-23H,1-5H2
  • InChiKey: GINZDZUXJCCWBN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens serpin peptidase inhibitor, clade E (nexin, plasminogen activator inhibitor type 1), member 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi serpin precursor serpin peptidase inhibitor, clade E (nexin, plasminogen activator inhibitor type 1), member 1 402 aa 383 aa 22.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Melibiase family protein 0.0074 0.1825 0.1888
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.0473 0.0473
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0022 0.0174 0.5
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0112 0.2994 0.2994
Echinococcus granulosus geminin 0.0198 0.5696 0.5696
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0022 0.0174 0.0174
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0112 0.2994 0.2994
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0112 0.2994 0.2994
Entamoeba histolytica hypothetical protein 0.0042 0.0803 1
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0023 0.021 0.0038
Echinococcus multilocularis lamin dm0 0.0031 0.0473 0.0473
Loa Loa (eye worm) transcription factor SMAD2 0.013 0.3575 0.3575
Entamoeba histolytica hypothetical protein 0.0042 0.0803 1
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0023 0.021 0.0038
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0074 0.1825 1
Schistosoma mansoni lamin 0.0031 0.0473 0.0473
Trypanosoma brucei importin beta-1 subunit, putative 0.0031 0.047 0.0312
Onchocerca volvulus 0.0031 0.0473 0.5
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.0014 0.0015
Schistosoma mansoni hypothetical protein 0.0042 0.0803 0.0803
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0324 0.9666 1
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0023 0.021 0.021
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0022 0.0174 0.0174
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0324 0.9666 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0022 0.0174 0.5
Echinococcus granulosus GTP binding nuclear protein Ran 0.0023 0.021 0.021
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.0803 0.0803
Echinococcus multilocularis importin subunit beta 1 0.0031 0.047 0.047
Schistosoma mansoni importin beta-1 0.0031 0.047 0.047
Plasmodium vivax importin-beta 2, putative 0.0031 0.047 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0455 0.0455
Schistosoma mansoni hypothetical protein 0.0198 0.5696 0.5696
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.0473 0.0489
Entamoeba histolytica hypothetical protein 0.0042 0.0803 1
Trichomonas vaginalis ran, putative 0.0023 0.021 0.0216
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0112 0.2994 0.2994
Brugia malayi Importin beta-1 subunit 0.0031 0.047 0.0486
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0023 0.021 1
Loa Loa (eye worm) MH2 domain-containing protein 0.013 0.3575 0.3575
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0023 0.021 0.1205
Toxoplasma gondii HEAT repeat-containing protein 0.0031 0.047 0.0312
Loa Loa (eye worm) hypothetical protein 0.0174 0.496 0.496
Echinococcus granulosus importin subunit beta 1 0.0031 0.047 0.047
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.012 0.3271 0.3263
Leishmania major importin beta-1 subunit, putative 0.0025 0.0283 0.0115
Loa Loa (eye worm) hypothetical protein 0.0035 0.0598 0.0598
Brugia malayi Muscleblind-like protein 0.0174 0.496 0.5131
Schistosoma mansoni hypothetical protein 0.0035 0.0598 0.0598
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0023 0.021 0.0217
Trichomonas vaginalis importin beta-1, putative 0.0025 0.0283 0.0663
Loa Loa (eye worm) hypothetical protein 0.0031 0.0473 0.0473
Leishmania major 0.0324 0.9666 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0074 0.1825 0.1825
Loa Loa (eye worm) hypothetical protein 0.0031 0.047 0.047
Brugia malayi hypothetical protein 0.0042 0.0803 0.0831
Echinococcus multilocularis lamin 0.0031 0.0473 0.0473
Echinococcus granulosus muscleblind protein 0.0174 0.496 0.496
Echinococcus multilocularis geminin 0.0198 0.5696 0.5696
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0014 0.0014
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.0324 0.9666 0.9666
Brugia malayi MH2 domain containing protein 0.013 0.3575 0.3699
Trypanosoma brucei sedoheptulose-1,7-bisphosphatase 0.012 0.3271 0.3263
Schistosoma mansoni ap endonuclease 0.0022 0.0174 0.0174
Treponema pallidum exodeoxyribonuclease (exoA) 0.0022 0.0174 0.5
Leishmania major GTP-binding protein, putative 0.0023 0.021 0.0038
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.1114 0.1152
Echinococcus granulosus intermediate filament protein 0.0031 0.0473 0.0473
Entamoeba histolytica hypothetical protein 0.0042 0.0803 1
Trypanosoma brucei fructose-1,6-bisphosphatase 0.0324 0.9666 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0074 0.1825 0.1825
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.0283 0.0663
Brugia malayi Cytochrome P450 family protein 0.0052 0.1124 0.1163
Echinococcus multilocularis muscleblind protein 0.0174 0.496 0.496
Toxoplasma gondii fructose-bisphospatase I 0.012 0.3271 0.3263
Trypanosoma cruzi importin beta-1 subunit, putative 0.0025 0.0283 0.0115
Echinococcus granulosus fructose 16 bisphosphatase 1 0.0324 0.9666 0.9666
Loa Loa (eye worm) hypothetical protein 0.0052 0.1114 0.1114
Echinococcus multilocularis musashi 0.0031 0.0473 0.0473
Plasmodium falciparum importin beta, putative 0.0031 0.047 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0031 0.047 0.0312
Onchocerca volvulus 0.0031 0.0473 0.5
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0023 0.021 0.021
Toxoplasma gondii melibiase subfamily protein 0.0112 0.2994 0.2971
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0023 0.021 0.1205
Schistosoma mansoni intermediate filament proteins 0.0031 0.0473 0.0473
Toxoplasma gondii fructose-bisphospatase II 0.0324 0.9666 1
Echinococcus granulosus lamin dm0 0.0031 0.0473 0.0473
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.0803 0.0803
Schistosoma mansoni ran 0.0023 0.021 0.021
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0112 0.2994 0.2994
Echinococcus multilocularis muscleblind protein 1 0.0174 0.496 0.496
Schistosoma mansoni lamin 0.0031 0.0473 0.0473
Entamoeba histolytica Ran family GTPase 0.0023 0.021 0.0566
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.0803 0.0803
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.1114 0.1152
Loa Loa (eye worm) hypothetical protein 0.0174 0.496 0.496
Loa Loa (eye worm) cytochrome P450 family protein 0.0052 0.1124 0.1124
Brugia malayi RNA, U transporter 1 0.0089 0.2286 0.2365
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.0324 0.9666 0.9666
Schistosoma mansoni ran 0.0023 0.021 0.021
Brugia malayi exodeoxyribonuclease III family protein 0.0022 0.0174 0.018
Loa Loa (eye worm) intermediate filament protein 0.0031 0.0473 0.0473
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.012 0.3271 0.3263
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0112 0.2994 0.2994
Schistosoma mansoni fructose-16-bisphosphatase-related 0.0324 0.9666 0.9666
Loa Loa (eye worm) hypothetical protein 0.0074 0.1825 0.1825
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0598 0.0619
Schistosoma mansoni hypothetical protein 0.0198 0.5696 0.5696
Brugia malayi fructose-1,6-bisphosphatase 0.0324 0.9666 1
Brugia malayi intermediate filament protein 0.0031 0.0473 0.0489
Toxoplasma gondii sedoheptulose-1,7-bisphosphatase 0.012 0.3271 0.3263
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.1114 0.1114
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0112 0.2994 0.2994
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0023 0.021 0.0038
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0022 0.0174 0.5
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0023 0.021 0.0038
Schistosoma mansoni ap endonuclease 0.0022 0.0174 0.0174
Entamoeba histolytica hypothetical protein 0.0025 0.0283 0.1738
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0022 0.0174 0.0174
Echinococcus granulosus lamin 0.0031 0.0473 0.0473
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.0283 0.0663

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.594 uM Inhibition of human recombinant PAI1 assessed as rate of AMC release after 30 mins ChEMBL. 20056540
IC50 (binding) > 300 uM Inhibition of antithrombin-3 assessed as residual alpha-thrombin activity ChEMBL. 20056540

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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