Detailed information for compound 1315241

Basic information

Technical information
  • TDR Targets ID: 1315241
  • Name: (4S,7S,10S)-7-(4-aminobutyl)-15-iodo-4-methyl -17-nitro-2,5,8-trioxo-13-oxa-3,6,9-triazabic yclo[12.4.0]octadeca-1(14),15,17-triene-10-ca rboxamide
  • MW: 590.369 | Formula: C20H27IN6O7
  • H donors: 5 H acceptors: 6 LogP: 0.02 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: NCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)c2cc(cc(c2OCC[C@H](NC1=O)C(=O)N)I)[N+](=O)[O-]
  • InChi: 1S/C20H27IN6O7/c1-10-18(29)26-15(4-2-3-6-22)20(31)25-14(17(23)28)5-7-34-16-12(19(30)24-10)8-11(27(32)33)9-13(16)21/h8-10,14-15H,2-7,22H2,1H3,(H2,23,28)(H,24,30)(H,25,31)(H,26,29)/t10-,14-,15-/m0/s1
  • InChiKey: XLUWHNQITVGYSZ-LKTVYLICSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (4S,7S,10S)-7-(4-aminobutyl)-15-iodo-2,5,8-triketo-4-methyl-17-nitro-13-oxa-3,6,9-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-10-carboxamide
  • MLS000560175
  • SMR000128391

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Trichomonas vaginalis ap endonuclease, putative 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
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
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 Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 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
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease 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
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Cryptosporidium parvum conserved hypothetical protein 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
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, 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
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 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
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Wolbachia endosymbiont of Brugia malayi exonuclease III 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 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
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi exodeoxyribonuclease III family 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
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium berghei 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.108 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0289 0.0459
Loa Loa (eye worm) hypothetical protein 0.018 0.6292 1
Mycobacterium leprae Probable lipase LipE 0.0043 0.108 0.5
Mycobacterium ulcerans beta-lactamase 0.0043 0.108 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0089 0.0141
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0289 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.108 0.1716
Echinococcus multilocularis musashi 0.0033 0.0664 0.0892
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0664 0.1056
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.108 1
Mycobacterium tuberculosis Conserved protein 0.0043 0.108 0.0814
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0289 0.5
Echinococcus multilocularis muscleblind protein 1 0.018 0.6292 0.8717
Mycobacterium ulcerans lipase LipD 0.0043 0.108 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0023 0.0036
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.108 0.147
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.108 0.0814
Schistosoma mansoni hypothetical protein 0.0205 0.7215 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.4913 0.7808
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.108 1
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0664 0.0928
Loa Loa (eye worm) hypothetical protein 0.0043 0.108 0.1716
Brugia malayi beta-lactamase family protein 0.0043 0.108 0.1598
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.108 1
Echinococcus granulosus muscleblind protein 0.018 0.6292 0.8717
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.108 1
Schistosoma mansoni intermediate filament proteins 0.0033 0.0664 0.0542
Echinococcus multilocularis geminin 0.0205 0.7215 1
Brugia malayi beta-lactamase family protein 0.0043 0.108 0.1598
Mycobacterium ulcerans hypothetical protein 0.0043 0.108 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.108 0.0814
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.108 0.1142
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.108 0.0814
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.108 1
Schistosoma mansoni lamin 0.0033 0.0664 0.0542
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0289 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.108 0.1142
Toxoplasma gondii ABC1 family protein 0.0043 0.108 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0289 0.037
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0664 0.1056
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0289 0.0323
Brugia malayi Muscleblind-like protein 0.018 0.6292 1
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.108 0.0814
Loa Loa (eye worm) hypothetical protein 0.0033 0.0664 0.1056
Schistosoma mansoni hypothetical protein 0.0205 0.7215 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.108 0.1716
Brugia malayi beta-lactamase 0.0043 0.108 0.1598
Loa Loa (eye worm) hypothetical protein 0.0032 0.0642 0.102
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0289 0.037
Mycobacterium tuberculosis Conserved protein 0.0043 0.108 0.0814
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.108 0.0814
Echinococcus multilocularis lamin 0.0033 0.0664 0.0892
Onchocerca volvulus 0.0043 0.108 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.108 0.147
Brugia malayi MH2 domain containing protein 0.0144 0.4913 0.7777
Loa Loa (eye worm) hypothetical protein 0.0043 0.108 0.1716
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.108 1
Schistosoma mansoni lamin 0.0033 0.0664 0.0542
Loa Loa (eye worm) hypothetical protein 0.018 0.6292 1
Leishmania major hypothetical protein, conserved 0.0043 0.108 1
Onchocerca volvulus 0.0043 0.108 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.108 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.108 0.0814
Echinococcus granulosus lamin dm0 0.0033 0.0664 0.0892
Mycobacterium tuberculosis Conserved protein 0.0043 0.108 0.0814
Plasmodium vivax hypothetical protein, conserved 0.0043 0.108 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4913 0.7808
Onchocerca volvulus 0.0043 0.108 1
Echinococcus granulosus geminin 0.0205 0.7215 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.108 0.1716
Echinococcus multilocularis lamin dm0 0.0033 0.0664 0.0892
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.108 0.1598
Brugia malayi intermediate filament protein 0.0033 0.0664 0.0928
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.108 1
Echinococcus granulosus lamin 0.0033 0.0664 0.0892
Echinococcus multilocularis muscleblind protein 0.018 0.6292 0.8717
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.108 1
Mycobacterium leprae conserved hypothetical protein 0.0043 0.108 0.5
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0289 0.5
Trichomonas vaginalis esterase, putative 0.0043 0.108 1
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.108 0.0814
Loa Loa (eye worm) hypothetical protein 0.0043 0.108 0.1716
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0289 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.108 0.1716
Loa Loa (eye worm) beta-lactamase 0.0043 0.108 0.1716
Echinococcus granulosus intermediate filament protein 0.0033 0.0664 0.0892

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.3162 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 0.5623 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 0.5805 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.9433 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 14.1254 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 44.6684 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

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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