Detailed information for compound 1197250

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 456.541 | Formula: C20H20N6O3S2
  • H donors: 3 H acceptors: 4 LogP: 2.02 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1nn(c2c1c(=O)[nH]c(n2)CCNc1ccc(cc1)S(=O)(=O)N)c1ccccc1
  • InChi: 1S/C20H20N6O3S2/c1-30-20-17-18(26(25-20)14-5-3-2-4-6-14)23-16(24-19(17)27)11-12-22-13-7-9-15(10-8-13)31(21,28)29/h2-10,22H,11-12H2,1H3,(H2,21,28,29)(H,23,24,27)
  • InChiKey: NMMFOJLFTODKMT-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
Loa Loa (eye worm) hypothetical protein 0.0021 0.0743 0.0743
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0806 0.1904
Mycobacterium leprae Possible regulatory protein 0.0009 0 0.5
Echinococcus multilocularis dna polymerase kappa 0.0022 0.0806 0.0806
Brugia malayi hypothetical protein 0.0021 0.0743 0.0743
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0022 0.0806 0.3091
Echinococcus granulosus muscleblind protein 0.0168 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0806 0.1904
Leishmania major DNA polymerase eta, putative 0.005 0.2606 1
Mycobacterium ulcerans DNA polymerase IV 0.0022 0.0806 0.5
Schistosoma mansoni DNA polymerase eta 0.005 0.2606 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0806 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0806 0.1904
Brugia malayi aryl hydrocarbon receptor nuclear translocator protein, putative 0.0021 0.0743 0.0743
Loa Loa (eye worm) hypothetical protein 0.0021 0.0743 0.0743
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0806 0.1904
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0806 0.1904
Loa Loa (eye worm) aryl Hydrocarbon receptor Associated protein family member 0.003 0.1301 0.1301
Brugia malayi Helix-loop-helix DNA-binding domain containing protein 0.0021 0.0743 0.0743
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0806 0.3091
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0806 0.3091
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0022 0.0806 0.0806
Loa Loa (eye worm) hypothetical protein 0.0168 1 1
Echinococcus multilocularis aryl hydrocarbon receptor 0.003 0.1301 0.1301
Brugia malayi ImpB/MucB/SamB family protein 0.0022 0.0806 0.0806
Mycobacterium ulcerans DNA polymerase IV 0.0022 0.0806 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0806 0.1904
Echinococcus granulosus dna polymerase kappa 0.0022 0.0806 0.0806
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0022 0.0806 0.0806
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0806 0.1904
Trypanosoma brucei DNA polymerase eta, putative 0.005 0.2606 1
Onchocerca volvulus 0.003 0.1301 1
Brugia malayi ImpB/MucB/SamB family protein 0.005 0.2606 0.2606
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0022 0.0806 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0806 0.1904
Echinococcus multilocularis muscleblind protein 0.0168 1 1
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0035 0.1665 0.5
Echinococcus granulosus dna polymerase eta 0.005 0.2606 0.2606
Schistosoma mansoni terminal deoxycytidyl transferase 0.0022 0.0806 0.3091
Giardia lamblia DINP protein human, muc B family 0.0022 0.0806 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0806 0.1904
Brugia malayi aryl hydrocarbon receptor AHR-1 0.0021 0.0743 0.0743
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0806 0.3091
Trypanosoma cruzi DNA polymerase eta, putative 0.0035 0.1665 0.639
Brugia malayi hypothetical protein 0.003 0.1301 0.1301
Trypanosoma brucei unspecified product 0.0022 0.0806 0.1904
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0022 0.0806 0.0806
Loa Loa (eye worm) hypothetical protein 0.005 0.2606 0.2606
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0022 0.0806 0.5
Echinococcus granulosus aryl hydrocarbon receptor 0.003 0.1301 0.1301
Echinococcus multilocularis muscleblind protein 1 0.0168 1 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0022 0.0806 0.3091
Entamoeba histolytica deoxycytidyl transferase, putative 0.0022 0.0806 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0022 0.0806 0.5
Schistosoma mansoni aryl hydrocarbon receptor nuclear translocator homolog (darnt) 0.0021 0.0743 0.285
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0806 0.1904
Brugia malayi hypothetical protein 0.0021 0.0743 0.0743
Trichomonas vaginalis DNA polymerase eta, putative 0.0022 0.0806 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0806 0.1904
Loa Loa (eye worm) hypothetical protein 0.003 0.1301 0.1301
Leishmania major DNA polymerase kappa, putative 0.0022 0.0806 0.3091
Echinococcus multilocularis dna polymerase eta 0.005 0.2606 0.2606
Leishmania major DNA polymerase eta, putative 0.0035 0.1665 0.639
Loa Loa (eye worm) hypothetical protein 0.0021 0.0743 0.0743
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0806 0.3091
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0806 0.1904
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0009 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.0743 0.0743
Trypanosoma cruzi DNA polymerase eta, putative 0.005 0.2606 1
Loa Loa (eye worm) hypothetical protein 0.0168 1 1
Loa Loa (eye worm) helix-loop-helix DNA-binding domain-containing protein 0.0021 0.0743 0.0743

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 2.82 ug ml-1 Cytotoxicity against human HCT116 cells after 48 hrs by sulforhodamine B assay ChEMBL. 20846758

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 20846758

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

No literature references available for this target.

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