Detailed information for compound 1438706

Basic information

Technical information
  • TDR Targets ID: 1438706
  • Name: 4-amino-3-[[(5S,8S,11S)-11-(2-amino-2-oxoethy l)-18-iodo-8-methyl-16-nitro-7,10,13-trioxo2- oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14 ),15,17-triene-5-carbonyl]amino]-4-oxobutanoi c acid
  • MW: 691.387 | Formula: C22H26IN7O11
  • H donors: 7 H acceptors: 10 LogP: -2.39 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC(=O)CC(C(=O)N)NC(=O)[C@@H]1CCOc2c(I)cc(cc2C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C)CC(=O)N)[N+](=O)[O-]
  • InChi: 1S/C22H26IN7O11/c1-8-19(35)27-12(21(37)28-13(18(25)34)7-16(32)33)2-3-41-17-10(4-9(30(39)40)5-11(17)23)20(36)29-14(6-15(24)31)22(38)26-8/h4-5,8,12-14H,2-3,6-7H2,1H3,(H2,24,31)(H2,25,34)(H,26,38)(H,27,35)(H,28,37)(H,29,36)(H,32,33)/t8-,12-,13?,14-/m0/s1
  • InChiKey: JNFLWFSFUTUMCR-QRDYFNKKSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-amino-3-[[(5S,8S,11S)-11-(2-amino-2-oxo-ethyl)-18-iodo-8-methyl-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbonyl]amino]-4-oxo-butanoic acid
  • 4-amino-3-[[[(5S,8S,11S)-11-(2-amino-2-oxoethyl)-18-iodo-8-methyl-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-5-yl]-oxomethyl]amino]-4-oxobutanoic acid
  • 4-amino-3-[[(5S,8S,11S)-11-(2-amino-2-keto-ethyl)-18-iodo-7,10,13-triketo-8-methyl-16-nitro-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbonyl]amino]-4-keto-butyric acid
  • 4-amino-3-[[(5S,8S,11S)-11-(2-amino-2-oxo-ethyl)-18-iodo-8-methyl-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-5-yl]carbonylamino]-4-oxo-butanoic acid
  • MLS000560489
  • SMR000129191

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed), eta 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
Echinococcus granulosus dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease 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
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trichomonas vaginalis ap endonuclease, putative 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
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
Trypanosoma brucei gambiense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Entamoeba histolytica exodeoxyribonuclease III, putative 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
Schistosoma mansoni DNA polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana Get druggable targets OG5_128521 All targets in OG5_128521
Neospora caninum Pc21g17280 protein, related Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni ap endonuclease 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
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative 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
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
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
Trypanosoma congolense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Leishmania mexicana DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, 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
Neospora caninum hypothetical protein 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
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum DinB/family X-type DNA polymerase Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 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
Plasmodium yoelii putative AP endonuclease-related 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
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
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
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, 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
Trichomonas vaginalis ap 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
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
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0518 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0565 0.1904
Leishmania major DNA polymerase eta, putative 0.0054 0.2966 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0565 0.1904
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.1122 1
Brugia malayi hypothetical protein 0.003 0.1122 0.0866
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0565 0.0189
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.0565 1
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0565 0.0293
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0565 0.1904
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.0565 0.0189
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.1122 0.3781
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0565 0.1904
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0565 1
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0038 0.1711 1
Echinococcus granulosus dna polymerase kappa 0.0023 0.0565 0.0189
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.1122 0.2465
Echinococcus granulosus dna polymerase eta 0.0054 0.2966 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.1122 0.2465
Loa Loa (eye worm) transcription factor SMAD2 0.0144 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0565 0.0189
Giardia lamblia DINP protein human, muc B family 0.0023 0.0565 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0565 0.1904
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0518 0.0246
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0518 0.1747
Trypanosoma brucei DNA polymerase eta, putative 0.0054 0.2966 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0054 0.2966 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0565 0.1904
Loa Loa (eye worm) hypothetical protein 0.0054 0.2966 0.2582
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.0565 0.0189
Loa Loa (eye worm) hypothetical protein 0.003 0.1122 0.0636
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0565 0.1904
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.0565 0.0189
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.1122 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.0565 0.0049
Leishmania major DNA polymerase eta, putative 0.0038 0.1711 0.4874
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0565 0.1904
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0565 0.1904
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0565 0.0189
Trypanosoma brucei unspecified product 0.0023 0.0565 0.1904
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0518 0.5
Schistosoma mansoni DNA polymerase eta 0.0054 0.2966 1
Echinococcus multilocularis dna polymerase eta 0.0054 0.2966 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.0565 0.0189
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.1122 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0565 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0565 0.1904
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.0565 1
Brugia malayi ImpB/MucB/SamB family protein 0.0054 0.2966 0.2764
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.1122 0.5056
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0565 0.1904
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.0565 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0038 0.1711 0.4874
Echinococcus multilocularis dna polymerase kappa 0.0023 0.0565 0.0189
Leishmania major hypothetical protein, conserved 0.003 0.1122 0.2465
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.0565 1
Leishmania major DNA polymerase kappa, putative 0.0023 0.0565 0.0189
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0565 0.1904
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0565 0.0189
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.0565 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.0565 0.0189
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0565 0.1904

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.9811 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (binding) 39.8107 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] 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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