Detailed information for compound 1304043

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 389.512 | Formula: C20H27N3O3S
  • H donors: 2 H acceptors: 3 LogP: 4.12 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCOc1ccccc1C1SCC(=O)Nc2c1c(O)nn2C(CCC)C
  • InChi: 1S/C20H27N3O3S/c1-4-8-13(3)23-19-17(20(25)22-23)18(27-12-16(24)21-19)14-9-6-7-10-15(14)26-11-5-2/h6-7,9-10,13,18H,4-5,8,11-12H2,1-3H3,(H,21,24)(H,22,25)
  • InChiKey: ANRQTMZEWFHDRY-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
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic 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
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 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
Neospora caninum hypothetical protein 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
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein 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
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative 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
Schistosoma japonicum ko:K10772 AP endonuclease 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
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 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
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease 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
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein 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
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.219 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.219 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0706 1
Echinococcus granulosus geminin 0.0169 0.6585 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0706 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.1046 0.0861
Brugia malayi Bloom's syndrome protein homolog 0.0025 0.0788 0.0598
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.0706 1
Schistosoma mansoni hypothetical protein 0.0169 0.6585 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.1046 0.1322
Schistosoma mansoni ap endonuclease 0.0023 0.0706 0.0789
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0706 0.0789
Brugia malayi Latrophilin receptor protein 2 0.0031 0.1046 0.0861
Trichomonas vaginalis glucosylceramidase, putative 0.0166 0.6489 0.6372
Echinococcus granulosus bloom syndrome protein 0.0025 0.0788 0.0919
Schistosoma mansoni ap endonuclease 0.0023 0.0706 0.0789
Trichomonas vaginalis glucosylceramidase, putative 0.0166 0.6489 0.6372
Trichomonas vaginalis glucosylceramidase, putative 0.0253 1 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0706 0.5
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0706 0.0789
Trichomonas vaginalis glucosylceramidase, putative 0.0175 0.685 0.6744
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0706 0.0514
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.219 0.3115
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0706 1
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0706 0.0395
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.219 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0098 0.376 0.3631
Schistosoma mansoni blooms syndrome DNA helicase 0.002 0.0578 0.0589
Loa Loa (eye worm) hypothetical protein 0.0031 0.1046 0.0861
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.219 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0706 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0706 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.219 1
Trichomonas vaginalis glucosylceramidase, putative 0.0166 0.6489 0.6372
Echinococcus multilocularis GPCR, family 2 0.0031 0.1046 0.1322
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0202 0.0923
Schistosoma mansoni hypothetical protein 0.0031 0.1046 0.1322
Trichomonas vaginalis glucosylceramidase, putative 0.0253 1 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.2504 0.2349
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0017 0.0457 0.2087
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.0706 0.2048
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0098 0.376 0.3631
Schistosoma mansoni hypothetical protein 0.0169 0.6585 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0202 0.0923
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.1046 0.1322
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.1046 0.1322
Schistosoma mansoni hypothetical protein 0.0031 0.1046 0.1322
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0706 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0166 0.6489 0.6372
Trichomonas vaginalis glucosylceramidase, putative 0.0175 0.685 0.6744
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.219 0.3115
Schistosoma mansoni hypothetical protein 0.0031 0.1046 0.1322
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0706 0.0514
Trichomonas vaginalis DNA helicase recq1, putative 0.0025 0.0788 0.0481
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.219 0.3115
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.1046 0.0861
Trichomonas vaginalis glucosylceramidase, putative 0.0166 0.6489 0.6372
Trichomonas vaginalis glucosylceramidase, putative 0.0253 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0253 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0253 1 1
Loa Loa (eye worm) RecQ helicase 0.0025 0.0788 0.0598
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.219 0.3115
Trichomonas vaginalis glucosylceramidase, putative 0.0253 1 1
Toxoplasma gondii exonuclease III APE 0.0023 0.0706 0.3222
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0706 0.0395
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.2504 0.2349
Echinococcus granulosus GPCR family 2 0.0031 0.1046 0.1322
Loa Loa (eye worm) hypothetical protein 0.0125 0.4816 0.4709
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0253 1 1
Schistosoma mansoni hypothetical protein 0.0031 0.1046 0.1322
Brugia malayi Calcitonin receptor-like protein seb-1 0.0098 0.376 0.3631
Trichomonas vaginalis glucosylceramidase, putative 0.0166 0.6489 0.6372
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.0706 1
Trichomonas vaginalis DNA helicase recq, putative 0.0025 0.0788 0.0481
Onchocerca volvulus Glucosylceramidase homolog 0.0166 0.6489 0.5
Entamoeba histolytica recQ family helicase, putative 0.0013 0.0323 0.4582
Echinococcus multilocularis bloom syndrome protein 0.0025 0.0788 0.0919
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0022 0.0667 0.9234
Echinococcus multilocularis geminin 0.0169 0.6585 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.1046 0.1322
Trichomonas vaginalis glucosylceramidase, putative 0.0166 0.6489 0.6372
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.219 1
Loa Loa (eye worm) hypothetical protein 0.0098 0.376 0.3631
Schistosoma mansoni hypothetical protein 0.0067 0.2504 0.3606

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1259 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (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

No literature references available for this target.

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