Detailed information for compound 1436408

Basic information

Technical information
  • TDR Targets ID: 1436408
  • Name: 4-amino-3-[[(5S,8S,11S)-8-(2-amino-2-oxoethyl )-18-iodo-11-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: NC(=O)C[C@@H]1NC(=O)[C@H](C)NC(=O)c2cc(cc(c2OCC[C@H](NC1=O)C(=O)NC(C(=O)N)CC(=O)O)I)[N+](=O)[O-]
  • InChi: 1S/C22H26IN7O11/c1-8-19(35)29-14(6-15(24)31)22(38)27-12(21(37)28-13(18(25)34)7-16(32)33)2-3-41-17-10(20(36)26-8)4-9(30(39)40)5-11(17)23/h4-5,8,12-14H,2-3,6-7H2,1H3,(H2,24,31)(H2,25,34)(H,26,36)(H,27,38)(H,28,37)(H,29,35)(H,32,33)/t8-,12-,13?,14-/m0/s1
  • InChiKey: JNJHTPWHLQJHGU-QRDYFNKKSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-amino-3-[[(5S,8S,11S)-8-(2-amino-2-oxo-ethyl)-18-iodo-11-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)-8-(2-amino-2-oxoethyl)-18-iodo-11-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)-8-(2-amino-2-keto-ethyl)-18-iodo-7,10,13-triketo-11-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)-8-(2-amino-2-oxo-ethyl)-18-iodo-11-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
  • MLS000560472
  • SMR000129192

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0565 1
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0518 0.0246
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.0565 0.0189
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0565 0.1904
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.1122 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0565 0.1904
Brugia malayi ImpB/MucB/SamB family protein 0.0054 0.2966 0.2764
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.0565 0.0189
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0565 0.1904
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.1122 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.0565 1
Giardia lamblia DINP protein human, muc B family 0.0023 0.0565 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.0565 0.0189
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.0565 0.0189
Trypanosoma cruzi DNA polymerase eta, putative 0.0038 0.1711 0.4874
Leishmania major DNA polymerase eta, putative 0.0038 0.1711 0.4874
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0565 0.1904
Echinococcus multilocularis dna polymerase kappa 0.0023 0.0565 0.0189
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0565 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0565 0.1904
Loa Loa (eye worm) hypothetical protein 0.003 0.1122 0.0636
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.0565 0.0049
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.0565 0.0189
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0565 0.0189
Echinococcus granulosus dna polymerase eta 0.0054 0.2966 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0518 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0565 0.1904
Loa Loa (eye worm) transcription factor SMAD2 0.0144 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0565 0.0189
Echinococcus granulosus dna polymerase kappa 0.0023 0.0565 0.0189
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0565 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.1122 0.2465
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.0565 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.1122 0.2465
Leishmania major DNA polymerase eta, putative 0.0054 0.2966 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0565 0.0189
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.1122 0.5056
Loa Loa (eye worm) hypothetical protein 0.0054 0.2966 0.2582
Trypanosoma cruzi DNA polymerase eta, putative 0.0054 0.2966 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.0565 1
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.1122 0.3781
Schistosoma mansoni DNA polymerase eta 0.0054 0.2966 1
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0565 0.0293
Trypanosoma brucei unspecified product 0.0023 0.0565 0.1904
Leishmania major DNA polymerase kappa, putative 0.0023 0.0565 0.0189
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0565 0.1904
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0518 0.5
Echinococcus multilocularis dna polymerase eta 0.0054 0.2966 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.0565 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.1122 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.0565 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0565 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0565 0.1904
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0038 0.1711 1
Leishmania major hypothetical protein, conserved 0.003 0.1122 0.2465
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0565 0.1904
Brugia malayi hypothetical protein 0.003 0.1122 0.0866
Trypanosoma brucei DNA polymerase eta, putative 0.0054 0.2966 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0565 0.0189
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0565 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0565 0.1904
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0518 0.1747

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 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) 11.2202 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 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) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 25.1189 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) 25.1189 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (binding) 25.1189 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (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) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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