Detailed information for compound 1660917

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 413.599 | Formula: C22H27N3OS2
  • H donors: 1 H acceptors: 2 LogP: 5.31 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCC(=O)Nc1sc2c(c1c1nc3c(s1)cccc3)CCN(C2)C(C)C
  • InChi: 1S/C22H27N3OS2/c1-4-5-10-19(26)24-22-20(21-23-16-8-6-7-9-17(16)27-21)15-11-12-25(14(2)3)13-18(15)28-22/h6-9,14H,4-5,10-13H2,1-3H3,(H,24,26)
  • InChiKey: PMKDGZXQRNQBOV-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 APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL References
Homo sapiens polymerase (DNA directed) kappa Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma cruzi DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus dna polymerase kappa Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense DNA polymerase kappa, putative,DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Echinococcus multilocularis dna polymerase kappa Get druggable targets OG5_127393 All targets in OG5_127393
Trichomonas vaginalis DNA polymerase eta, putative Get druggable targets OG5_127393 All targets in OG5_127393
Mycobacterium tuberculosis Probable DNA polymerase IV DinX (pol IV 1) (DNA nucleotidyltransferase (DNA-directed)) Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma cruzi DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Brugia malayi polk-prov protein Get druggable targets OG5_127393 All targets in OG5_127393
Giardia lamblia DINP protein human, muc B family Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania mexicana DNA polymerase kappa, putative,DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Mycobacterium ulcerans DNA polymerase IV Get druggable targets OG5_127393 All targets in OG5_127393
Mycobacterium ulcerans DNA polymerase IV Get druggable targets OG5_127393 All targets in OG5_127393
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127393 All targets in OG5_127393
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania braziliensis DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei gambiense DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Toxoplasma gondii BRCA1 C Terminus (BRCT) domain-containing protein Get druggable targets OG5_127393 All targets in OG5_127393
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense DNA polymerase kappa, putative,DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei gambiense DNA polymerase kappa, putative,DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis DNA polymerase IV / kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania infantum DNA polymerase kappa, putative,DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis DNA polymerase kappa, putative,DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Schistosoma japonicum ko:K03511 DNA polymerase kappa subunit, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
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 brucei DNA polymerase kappa, putative 0.005 1 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0025 0.333 1
Trypanosoma brucei DNA polymerase kappa, putative 0.005 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.005 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1831 0.0792
Trypanosoma brucei DNA polymerase IV, putative 0.0042 0.7799 0.7519
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.2574 0.1629
Leishmania major DNA polymerase kappa, putative 0.0025 0.333 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.005 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.005 1 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.2574 0.1629
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.2574 0.5
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.2574 0.5
Giardia lamblia DINP protein human, muc B family 0.0025 0.333 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.005 1 1
Schistosoma mansoni ap endonuclease 0.0023 0.2574 1
Mycobacterium ulcerans DNA polymerase IV 0.005 1 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0025 0.333 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.2574 0.6567
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.2574 0.5
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.2574 0.1629
Toxoplasma gondii exonuclease III APE 0.0023 0.2574 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.005 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1831 0.0792
Trypanosoma brucei DNA polymerase IV, putative 0.005 1 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.2574 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.2574 0.2609
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.2574 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1831 0.0792
Trichomonas vaginalis DNA polymerase eta, putative 0.005 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.005 1 1
Echinococcus multilocularis dna polymerase kappa 0.005 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.005 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.005 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.667 0.6246
Trypanosoma brucei DNA polymerase kappa, putative 0.0025 0.333 0.2481
Trypanosoma brucei DNA polymerase kappa, putative 0.005 1 1
Brugia malayi polk-prov protein 0.0038 0.667 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.2574 0.6567
Mycobacterium ulcerans DNA polymerase IV 0.005 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.005 1 1
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.2574 0.2609
Loa Loa (eye worm) hypothetical protein 0.0038 0.667 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.005 1 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.2574 0.1629
Trypanosoma brucei unspecified product 0.0042 0.7799 0.7519
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.2574 0.1629
Trypanosoma cruzi DNA polymerase kappa, putative 0.005 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.005 1 1
Schistosoma mansoni ap endonuclease 0.0023 0.2574 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.667 0.6246

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 9.1 uM Inhibition of human recombinant APE1 after 15 mins by fluorescence based HTS assay ChEMBL. 22455312
Potency (functional) 10.6213 uM PubChem BioAssay. qHTS for Inhibitors of Polymerase Kappa: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 33.8078 uM PubChem BioAssay. qHTS Assay for the Inhibitors of FEN1: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 42.2841 uM PubChem BioAssay. qHTS for Inhibitors of Polymerase Iota: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory) ChEMBL. No reference

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.