Detailed information for compound 1324872

Basic information

Technical information
  • TDR Targets ID: 1324872
  • Name: 5-[acetyl-[3-[acetyl-[3,5-bis[[(2R)-2,3-dihyd roxypropyl]carbamoyl]-2,4,6-triiodophenyl]ami no]-2-hydroxypropyl]amino]-N,N'-bis[(2R)-2,3- dihydroxypropyl]-2,4,6-triiodobenzene-1,3-dic arboxamide
  • MW: 1550.18 | Formula: C35H44I6N6O15
  • H donors: 13 H acceptors: 15 LogP: -2.48 Rotable bonds: 28
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@@H](CNC(=O)c1c(I)c(N(C(=O)C)CC(CN(c2c(I)c(C(=O)NC[C@H](CO)O)c(c(c2I)C(=O)NC[C@H](CO)O)I)C(=O)C)O)c(c(c1I)C(=O)NC[C@H](CO)O)I)O
  • InChi: 1S/C35H44I6N6O15/c1-13(52)46(30-26(38)20(32(59)42-3-15(54)9-48)24(36)21(27(30)39)33(60)43-4-16(55)10-49)7-19(58)8-47(14(2)53)31-28(40)22(34(61)44-5-17(56)11-50)25(37)23(29(31)41)35(62)45-6-18(57)12-51/h15-19,48-51,54-58H,3-12H2,1-2H3,(H,42,59)(H,43,60)(H,44,61)(H,45,62)/t15-,16-,17-,18-/m1/s1
  • InChiKey: NBQNWMBBSKPBAY-BRSBDYLESA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-[acetyl-[3-[acetyl-[3,5-bis[[(2R)-2,3-dihydroxypropyl]carbamoyl]-2,4,6-triiodo-phenyl]amino]-2-hydroxy-propyl]amino]-N,N'-bis[(2R)-2,3-dihydroxypropyl]-2,4,6-triiodo-benzene-1,3-dicarboxamide
  • 5-[acetyl-[3-[acetyl-[3,5-bis[[[(2R)-2,3-dihydroxypropyl]amino]-oxomethyl]-2,4,6-triiodophenyl]amino]-2-hydroxypropyl]amino]-N,N'-bis[(2R)-2,3-dihydroxypropyl]-2,4,6-triiodobenzene-1,3-dicarboxamide
  • 5-[[3-[[3,5-bis[[(2R)-2,3-dihydroxypropyl]carbamoyl]-2,4,6-triiodo-phenyl]-ethanoyl-amino]-2-hydroxy-propyl]-ethanoyl-amino]-N,N'-bis[(2R)-2,3-dihydroxypropyl]-2,4,6-triiodo-benzene-1,3-dicarboxamide
  • CAS-92339-11-2
  • NCGC00016958-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Peripheral myelin protein 22 Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens glutaminase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus 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
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins 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 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative 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_128723 All targets in OG5_128723
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi hypothetical protein Peripheral myelin protein 22   160 aa 129 aa 25.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii Kazal-type serine protease inhibitor domain-containing protein 0.0076 0.0351 0.6197
Brugia malayi hypothetical protein 0.0111 0.0563 0.0563
Loa Loa (eye worm) hypothetical protein 0.0032 0.0087 0.0087
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0006 0.0006
Loa Loa (eye worm) hypothetical protein 0.0111 0.0563 0.0563
Schistosoma mansoni lamin 0.0033 0.0091 0.0453
Loa Loa (eye worm) hypothetical protein 0.0111 0.0563 0.0563
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0006 0.5
Brugia malayi sodium-independent organic anion transporter family protein 0.0111 0.0563 0.0563
Onchocerca volvulus 0.0111 0.0563 0.0476
Brugia malayi intermediate filament protein 0.0033 0.0091 0.0091
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0065 0.0284 1
Echinococcus granulosus lamin 0.0033 0.0091 0.1521
Brugia malayi secreted modular calcium-binding protein 1 0.0076 0.0351 0.0351
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0076 0.0351 0.0351
Echinococcus multilocularis musashi 0.0033 0.0091 0.1521
Schistosoma mansoni intermediate filament proteins 0.0033 0.0091 0.0453
Trypanosoma cruzi MFS transporter, putative 0.0111 0.0563 1
Onchocerca volvulus Putative organic anion transporter 0.0111 0.0563 0.0476
Brugia malayi hypothetical protein 0.0111 0.0563 0.0563
Echinococcus multilocularis organic anion transporting polypeptide 30B 0.0111 0.0563 1
Echinococcus multilocularis lamin dm0 0.0033 0.0091 0.1521
Loa Loa (eye worm) hypothetical protein 0.0076 0.0351 0.0351
Onchocerca volvulus 0.0076 0.0351 0.0263
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0076 0.0351 0.0351
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0065 0.0284 0.4991
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0091 0.0091
Loa Loa (eye worm) hypothetical protein 0.1685 1 1
Echinococcus multilocularis agrin 0.0076 0.0351 0.6197
Brugia malayi SPARC precursor 0.0076 0.0351 0.0351
Loa Loa (eye worm) hypothetical protein 0.0076 0.0351 0.0351
Schistosoma mansoni organic anion transporter 0.0111 0.0563 0.2978
Onchocerca volvulus 0.0111 0.0563 0.0476
Loa Loa (eye worm) hypothetical protein 0.0111 0.0563 0.0563
Echinococcus granulosus agrin 0.0076 0.0351 0.6197
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0065 0.0284 0.1486
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.0284 0.4991
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0076 0.0351 0.0351
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0006 0.0006
Loa Loa (eye worm) hypothetical protein 0.0076 0.0351 0.0351
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0065 0.0284 0.0284
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0065 0.0284 1
Loa Loa (eye worm) hypothetical protein 0.0111 0.0563 0.0563
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0065 0.0284 0.4991
Echinococcus granulosus lamin dm0 0.0033 0.0091 0.1521
Mycobacterium ulcerans glutaminase 0.033 0.1875 1
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0076 0.0351 0.0351
Schistosoma mansoni hypothetical protein 0.0062 0.027 0.1412
Toxoplasma gondii Kazal-type serine protease inhibitor domain-containing protein 0.0076 0.0351 0.6197
Echinococcus multilocularis Solute carrier organic anion transporter family 0.0111 0.0563 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0091 0.0091
Toxoplasma gondii protease inhibitor PI2 0.0076 0.0351 0.6197
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.0006 0.5
Brugia malayi sodium-independent organic anion transporter family protein 0.0111 0.0563 0.0563
Loa Loa (eye worm) glutaminase 2 0.033 0.1875 0.1875
Toxoplasma gondii Kazal-type serine protease inhibitor domain-containing protein 0.0076 0.0351 0.6197
Echinococcus granulosus organic anion transporting polypeptide 30B 0.0111 0.0563 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0006 0.5
Schistosoma mansoni organic anion transporter 0.0111 0.0563 0.2978
Echinococcus multilocularis lamin 0.0033 0.0091 0.1521
Onchocerca volvulus 0.0111 0.0563 0.0476
Loa Loa (eye worm) hypothetical protein 0.0111 0.0563 0.0563
Echinococcus granulosus intermediate filament protein 0.0033 0.0091 0.1521
Toxoplasma gondii Kazal-type serine protease inhibitor domain-containing protein 0.0076 0.0351 0.6197
Echinococcus multilocularis expressed protein 0.0076 0.0351 0.6197
Echinococcus granulosus transcription factor Dp 1 0.0037 0.012 0.2051
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0006 0.5
Echinococcus granulosus Solute carrier organic anion transporter family 0.0111 0.0563 1
Schistosoma mansoni lamin 0.0033 0.0091 0.0453
Echinococcus multilocularis follistatin 0.0076 0.0351 0.6197
Schistosoma mansoni glutaminase 0.033 0.1875 1
Brugia malayi sodium-independent organic anion transporter family protein 0.0111 0.0563 0.0563
Onchocerca volvulus 0.0111 0.0563 0.0476
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0006 0.5
Onchocerca volvulus 0.0111 0.0563 0.0476
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0091 0.0091
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.0284 1
Echinococcus granulosus follistatin 0.0076 0.0351 0.6197
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0065 0.0284 0.0284
Loa Loa (eye worm) agrin synaptic family protein 0.0076 0.0351 0.0351
Loa Loa (eye worm) hypothetical protein 0.0033 0.0091 0.0091
Loa Loa (eye worm) kazal-type serine protease inhibitor domain-containing protein 0.0076 0.0351 0.0351
Loa Loa (eye worm) hypothetical protein 0.0076 0.0351 0.0351
Loa Loa (eye worm) glutaminase 0.033 0.1875 0.1875
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0006 0.5
Onchocerca volvulus Putative organic anion transporter 0.0111 0.0563 0.0476
Loa Loa (eye worm) hypothetical protein 0.0111 0.0563 0.0563
Schistosoma mansoni agrin 0.0076 0.0351 0.1845
Toxoplasma gondii transporter, major facilitator family protein 0.0111 0.0563 1
Loa Loa (eye worm) sodium-independent organic anion transporter 0.0111 0.0563 0.0563
Echinococcus multilocularis transcription factor Dp 1 0.0037 0.012 0.2051
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.0284 0.4991
Brugia malayi glutaminase DH11.1 0.033 0.1875 0.1875
Trichomonas vaginalis glutaminase, putative 0.033 0.1875 1
Schistosoma mansoni follistatin 0.0076 0.0351 0.1845
Onchocerca volvulus Putative organic anion transporter 0.1685 1 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) = 0.0562 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.5472 uM PUBCHEM_BIOASSAY: S16 Schwann cell PMP22 intronic element firefly luciferase assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (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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