Detailed information for compound 503433

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 447.938 | Formula: C20H22ClN5O3S
  • H donors: 2 H acceptors: 4 LogP: 3.03 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1nc(N)c2c(n1)cccc2OCC1CCN(CC1)S(=O)(=O)c1ccccc1Cl
  • InChi: 1S/C20H22ClN5O3S/c21-14-4-1-2-7-17(14)30(27,28)26-10-8-13(9-11-26)12-29-16-6-3-5-15-18(16)19(22)25-20(23)24-15/h1-7,13H,8-12H2,(H4,22,23,24,25)
  • InChiKey: UVNWEBGFOOULDH-UHFFFAOYSA-N  

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
Trypanosoma cruzi DNA polymerase kappa, putative 0.0059 0.6093 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0059 0.6093 1
Leishmania major DNA polymerase kappa, putative 0.004 0.3278 1
Echinococcus granulosus dna polymerase kappa 0.0059 0.6093 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.004 0.3278 1
Schistosoma mansoni DNA polymerase eta 0.0033 0.235 0.1584
Mycobacterium ulcerans DNA polymerase IV 0.0059 0.6093 0.5
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0026 0.1262 0.0742
Trypanosoma brucei unspecified product 0.0053 0.5164 0.822
Brugia malayi ImpB/MucB/SamB family protein 0.0033 0.235 0.1245
Trypanosoma brucei DNA polymerase kappa, putative 0.0059 0.6093 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0033 0.235 0.1584
Trypanosoma cruzi DNA polymerase eta, putative 0.0033 0.235 0.2252
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0059 0.6093 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0059 0.6093 1
Plasmodium falciparum flap endonuclease 1 0.0026 0.1262 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0029 0.1803 0.178
Trypanosoma brucei DNA polymerase kappa, putative 0.0036 0.2814 0.3718
Schistosoma mansoni eyes absent homolog 0.0086 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0059 0.6093 1
Echinococcus multilocularis dna polymerase kappa 0.0059 0.6093 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0033 0.235 0.1584
Trypanosoma cruzi DNA polymerase kappa, putative 0.0059 0.6093 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0033 0.235 0.2252
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.004 0.3278 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0036 0.2814 0.3718
Trypanosoma brucei DNA polymerase IV, putative 0.0059 0.6093 1
Trypanosoma brucei DNA polymerase IV, putative 0.0053 0.5164 0.822
Trypanosoma brucei DNA polymerase kappa, putative 0.0059 0.6093 1
Mycobacterium ulcerans DNA polymerase IV 0.0059 0.6093 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.0033 0.235 0.1245
Brugia malayi polk-prov protein 0.0036 0.2814 0.1777
Trypanosoma brucei DNA polymerase kappa, putative 0.0059 0.6093 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.235 0.1245
Trichomonas vaginalis DNA polymerase eta, putative 0.0059 0.6093 1
Trypanosoma brucei DNA polymerase IV, putative 0.0059 0.6093 1
Leishmania major DNA polymerase eta, putative 0.0033 0.235 0.5396
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.3278 0.4607
Giardia lamblia DINP protein human, muc B family 0.004 0.3278 1
Echinococcus granulosus dna polymerase eta 0.0033 0.235 0.2252
Trypanosoma brucei DNA polymerase kappa, putative 0.0029 0.1803 0.178
Trypanosoma brucei DNA polymerase kappa, putative 0.0059 0.6093 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0059 0.6093 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.2814 0.1777
Entamoeba histolytica deoxycytidyl transferase, putative 0.0033 0.235 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0059 0.6093 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0033 0.235 0.2252
Echinococcus multilocularis dna polymerase eta 0.0033 0.235 0.2252
Trypanosoma brucei DNA polymerase kappa, putative 0.0059 0.6093 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0029 0.1803 0.178
Loa Loa (eye worm) hypothetical protein 0.0086 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0059 0.6093 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0033 0.235 0.1245
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0026 0.1262 1
Loa Loa (eye worm) hypothetical protein 0.0086 1 1
Trypanosoma brucei DNA polymerase eta, putative 0.0033 0.235 0.2827
Plasmodium vivax flap endonuclease 1, putative 0.0026 0.1262 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 2.1 Activation of SMN2 promoter in mouse NSC34 cells assessed as induction of beta-lactamase activity relative to nonactivated cells ChEMBL. 18205293
EC50 (functional) = 897 nM Activation of SMN2 promoter in mouse NSC34 cells assessed as induction of beta-lactamase activity ChEMBL. 18205293

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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