Detailed information for compound 1239472

Basic information

Technical information
  • TDR Targets ID: 1239472
  • Name: (4S,7S,10S)-15-iodo-7-(2-methylpropyl)-17-nit ro-2,5,8-trioxo-4-propan-2-yl-13-oxa-3,6,9-tr iazabicyclo[12.4.0]octadeca-1(14),15,17-trien e-10-carboxamide
  • MW: 603.407 | Formula: C22H30IN5O7
  • H donors: 4 H acceptors: 6 LogP: 2.54 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(C[C@@H]1NC(=O)[C@@H](NC(=O)c2cc(cc(c2OCC[C@H](NC1=O)C(=O)N)I)[N+](=O)[O-])C(C)C)C
  • InChi: 1S/C22H30IN5O7/c1-10(2)7-16-21(31)25-15(19(24)29)5-6-35-18-13(8-12(28(33)34)9-14(18)23)20(30)27-17(11(3)4)22(32)26-16/h8-11,15-17H,5-7H2,1-4H3,(H2,24,29)(H,25,31)(H,26,32)(H,27,30)/t15-,16-,17-/m0/s1
  • InChiKey: PURHWNCSLFMQGF-ULQDDVLXSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (4S,7S,10S)-15-iodo-7-isobutyl-4-isopropyl-17-nitro-2,5,8-trioxo-13-oxa-3,6,9-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-10-carboxamide
  • (4S,7S,10S)-15-iodo-7-isobutyl-4-isopropyl-2,5,8-triketo-17-nitro-13-oxa-3,6,9-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-10-carboxamide
  • SMR000128392
  • MLS000560197

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 muscleblind-like splicing regulator 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-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
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum ko:K10771 AP endonuclease 1, 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
Brugia malayi exodeoxyribonuclease III family protein 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
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, 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
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease 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
Plasmodium yoelii putative AP endonuclease-related 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
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 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
Trypanosoma brucei apurinic/apyrimidinic endonuclease, 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
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein 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
Schistosoma mansoni ap endonuclease 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Entamoeba histolytica exodeoxyribonuclease III, 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
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 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
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase 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
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 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Neospora caninum hypothetical 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
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 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
Loa Loa (eye worm) 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
Schistosoma mansoni hypothetical protein 0.0174 0.9624 1
Schistosoma mansoni tar DNA-binding protein 0.0065 0.2685 0.279
Schistosoma mansoni hypothetical protein 0.0032 0.0608 0.0632
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0608 0.0608
Brugia malayi latrophilin 2 splice variant baaae 0.007 0.2986 0.2986
Schistosoma mansoni tar DNA-binding protein 0.0065 0.2685 0.279
Echinococcus granulosus tar DNA binding protein 0.0065 0.2685 0.2685
Schistosoma mansoni tar DNA-binding protein 0.0065 0.2685 0.279
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.0608 0.0608
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0 0.5
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0065 0.2685 0.2685
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0 0.5
Echinococcus multilocularis geminin 0.0174 0.9624 0.9624
Schistosoma mansoni hypothetical protein 0.0032 0.0608 0.0632
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.007 0.2986 0.2986
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.0608 0.0608
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0 0.5
Echinococcus multilocularis tar DNA binding protein 0.0065 0.2685 0.2685
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0102 0.5035 0.5035
Echinococcus multilocularis muscleblind protein 1 0.018 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0102 0.5035 0.5035
Schistosoma mansoni tar DNA-binding protein 0.0065 0.2685 0.279
Echinococcus multilocularis muscleblind protein 0.018 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0065 0.2685 0.2685
Brugia malayi TAR-binding protein 0.0065 0.2685 0.2685
Loa Loa (eye worm) hypothetical protein 0.0032 0.0608 0.0608
Echinococcus granulosus muscleblind protein 0.018 1 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0 0.5
Schistosoma mansoni hypothetical protein 0.0032 0.0608 0.0632
Toxoplasma gondii exonuclease III APE 0.0023 0 0.5
Echinococcus multilocularis GPCR, family 2 0.0032 0.0608 0.0608
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.0608 0.0608
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.0608 0.0608
Schistosoma mansoni tar DNA-binding protein 0.0065 0.2685 0.279
Brugia malayi Calcitonin receptor-like protein seb-1 0.0102 0.5035 0.5035
Schistosoma mansoni hypothetical protein 0.0174 0.9624 1
Brugia malayi RNA binding protein 0.0065 0.2685 0.2685
Schistosoma mansoni hypothetical protein 0.0032 0.0608 0.0632
Loa Loa (eye worm) TAR-binding protein 0.0065 0.2685 0.2685
Schistosoma mansoni hypothetical protein 0.007 0.2986 0.3103
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0102 0.5035 0.5035
Trichomonas vaginalis ap endonuclease, putative 0.0023 0 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0023 0 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0608 0.0608
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0 0.5
Echinococcus granulosus geminin 0.0174 0.9624 0.9624
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Loa Loa (eye worm) RNA binding protein 0.0065 0.2685 0.2685
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0 0.5
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0608 0.0608
Echinococcus granulosus GPCR family 2 0.0032 0.0608 0.0608

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.0795 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) 14.7157 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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 (functional) = 44.6684 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
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 100 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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