Detailed information for compound 1740949

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 382.387 | Formula: C20H14O6S
  • H donors: 2 H acceptors: 4 LogP: 4.17 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)OC(=O)c1cccs1
  • InChi: 1S/C20H14O6S/c21-12-5-3-11(4-6-12)16-10-15(23)19-14(22)8-13(9-17(19)26-16)25-20(24)18-2-1-7-27-18/h1-9,16,21-22H,10H2
  • InChiKey: DNSQKVVWWFMFHO-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
Brugia malayi hypothetical protein 0.0016 0.0288 0.0288
Mycobacterium ulcerans DNA polymerase IV 0.0038 0.1795 0.1795
Leishmania major DNA polymerase eta, putative 0.0063 0.3511 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.089 0.089
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0103 0.6276 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0038 0.1795 0.5
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0103 0.6276 1
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.089 0.089
Toxoplasma gondii aldehyde dehydrogenase 0.0062 0.3484 0.3484
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.3484 0.3484
Giardia lamblia DINP protein human, muc B family 0.0038 0.1795 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0157 1 1
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.089 0.2535
Brugia malayi ImpB/MucB/SamB family protein 0.0038 0.1795 0.1795
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0157 1 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.1795 0.5113
Brugia malayi ImpB/MucB/SamB family protein 0.0063 0.3511 0.3511
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0157 1 0.5
Echinococcus multilocularis peptidase Clp (S14 family) 0.0103 0.6276 0.5462
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0157 1 1
Echinococcus granulosus peptidase Clp S14 family 0.0103 0.6276 0.5462
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0038 0.1795 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.1795 0.5113
Loa Loa (eye worm) MH2 domain-containing protein 0.0123 0.7631 0.7631
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.1795 0.5113
Loa Loa (eye worm) hypothetical protein 0.0025 0.089 0.089
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0062 0.3484 0.377
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0157 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0038 0.1795 0.5113
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.1795 0.5113
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0038 0.1795 0.5113
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0157 1 1
Echinococcus granulosus dna polymerase eta 0.0063 0.3511 0.2091
Leishmania major DNA polymerase kappa, putative 0.0038 0.1795 0.5113
Toxoplasma gondii hypothetical protein 0.0054 0.2916 0.2916
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0038 0.1795 0.1795
Trypanosoma brucei unspecified product 0.0038 0.1795 0.5113
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0062 0.3484 0.2059
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0062 0.3484 0.2059
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0157 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.1795 0.5113
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0157 1 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0038 0.1795 0.5
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0037 0.1716 0.1716
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.3484 0.3484
Brugia malayi hypothetical protein 0.0025 0.089 0.089
Trypanosoma brucei DNA polymerase IV, putative 0.0038 0.1795 0.5113
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0103 0.6276 0.4744
Trypanosoma brucei unspecified product 0.0026 0.0987 0.2812
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.1795 0.5113
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0157 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.1795 0.5113
Trypanosoma brucei DNA polymerase kappa, putative 0.0026 0.0987 0.2812
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.1795 0.5113
Trypanosoma brucei DNA polymerase kappa, putative 0.0026 0.0987 0.2812
Trypanosoma brucei DNA polymerase IV, putative 0.0038 0.1795 0.5113
Brugia malayi MH2 domain containing protein 0.0123 0.7631 0.7631
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0054 0.2916 0.2916
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.1795 0.5113
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0038 0.1795 0.1795
Echinococcus multilocularis dna polymerase eta 0.0063 0.3511 0.2091
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.1795 0.5113
Loa Loa (eye worm) hypothetical protein 0.0157 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.3484 0.3484
Schistosoma mansoni DNA polymerase eta 0.0063 0.3511 0.3511
Leishmania major DNA polymerase eta, putative 0.0037 0.1716 0.4887
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0157 1 0.5
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0157 1 1
Mycobacterium ulcerans DNA polymerase IV 0.0038 0.1795 0.1795
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0062 0.3484 0.9926
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0157 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.3484 0.3484
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.089 0.089
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.089 0.2535
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.089 0.2535
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.3484 0.3484
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.1795 0.5113
Trypanosoma cruzi DNA polymerase eta, putative 0.0037 0.1716 0.4887
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.1795 0.5113
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0054 0.2916 0.2916
Trypanosoma brucei DNA polymerase eta, putative 0.0063 0.3511 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0157 1 1
Leishmania major hypothetical protein, conserved 0.0025 0.089 0.2535
Schistosoma mansoni terminal deoxycytidyl transferase 0.0038 0.1795 0.1795
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.1795 0.5113
Trypanosoma brucei DNA polymerase kappa, putative 0.0026 0.0987 0.2812
Loa Loa (eye worm) hypothetical protein 0.0063 0.3511 0.3511
Trypanosoma brucei unspecified product 0.0026 0.0987 0.2812
Loa Loa (eye worm) transcription factor SMAD2 0.0123 0.7631 0.7631
Trypanosoma cruzi DNA polymerase eta, putative 0.0063 0.3511 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.1795 0.5113
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.089 0.089
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0157 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.2 uM Cytotoxicity against human HCT116 cells after 7 days by crystal violet staining based clonogenic assay ChEMBL. 23177257
Inhibition (binding) = 83.6 % Inhibition of CDK2/cyclinE (unknown origin) using histone-H1 and [gamma-33P]ATP at 10 uM by scintillation counting ChEMBL. 23177257

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23177257

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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