Detailed information for compound 1724391

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1352.5 | Formula: C66H85N19O13
  • H donors: 18 H acceptors: 14 LogP: 1.19 Rotable bonds: 33
    Rule of 5 violations (Lipinski): 4
  • SMILES: ONC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H]1CCC(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc2[nH]cnc2)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N1)CCCNC(=N)N)[C@@H](CC)C)Cc1ccccc1)CCCNC(=N)N)Cc1ccc2c(c1)cccc2
  • InChi: 1S/C66H85N19O13/c1-3-36(2)55-64(97)79-46(20-12-26-73-66(69)70)56(89)78-47(23-24-53(86)76-52(32-54(87)88)61(94)83-51(31-42-34-71-35-75-42)60(93)80-48(62(95)84-55)28-37-13-5-4-6-14-37)58(91)82-50(30-41-33-74-44-18-10-9-17-43(41)44)59(92)77-45(19-11-25-72-65(67)68)57(90)81-49(63(96)85-98)29-38-21-22-39-15-7-8-16-40(39)27-38/h4-10,13-18,21-22,27,33-36,45-52,55,74,98H,3,11-12,19-20,23-26,28-32H2,1-2H3,(H,71,75)(H,76,86)(H,77,92)(H,78,89)(H,79,97)(H,80,93)(H,81,90)(H,82,91)(H,83,94)(H,84,95)(H,85,96)(H,87,88)(H4,67,68,72)(H4,69,70,73)/t36-,45-,46-,47-,48-,49-,50-,51-,52-,55-/m1/s1
  • InChiKey: ZCHFLKADFJILAX-LZAOUXPHSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens insulin-degrading enzyme Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense peptidase, putative Get druggable targets OG5_126910 All targets in OG5_126910
Schistosoma mansoni insulysin (M16 family) Get druggable targets OG5_126910 All targets in OG5_126910
Trypanosoma cruzi peptidase, putative Get druggable targets OG5_126910 All targets in OG5_126910
Toxoplasma gondii rhoptry metalloprotease toxolysin TLN1 Get druggable targets OG5_126910 All targets in OG5_126910
Echinococcus multilocularis nardilysin Get druggable targets OG5_126910 All targets in OG5_126910
Toxoplasma gondii peptidase M16 inactive domain-containing protein Get druggable targets OG5_126910 All targets in OG5_126910
Leishmania donovani phosphoglycan beta 1,3 galactosyltransferase 5 Get druggable targets OG5_126910 All targets in OG5_126910
Cryptosporidium hominis involved in a-factor processing; Ste23p Get druggable targets OG5_126910 All targets in OG5_126910
Leishmania major phosphoglycan beta 1,3 galactosyltransferase 5 Get druggable targets OG5_126910 All targets in OG5_126910
Neospora caninum M16 family peptidase, putative Get druggable targets OG5_126910 All targets in OG5_126910
Schistosoma japonicum ko:K01411 nardilysin [EC3.4.24.61], putative Get druggable targets OG5_126910 All targets in OG5_126910
Schistosoma mansoni insulysin unit 3 (M16 family) Get druggable targets OG5_126910 All targets in OG5_126910
Trypanosoma cruzi peptidase, putative Get druggable targets OG5_126910 All targets in OG5_126910
Trypanosoma congolense peptidase, putative Get druggable targets OG5_126910 All targets in OG5_126910
Loa Loa (eye worm) insulin-degrading enzyme Get druggable targets OG5_126910 All targets in OG5_126910
Leishmania braziliensis phosphoglycan beta 1,3 galactosyltransferase 5 Get druggable targets OG5_126910 All targets in OG5_126910
Toxoplasma gondii sporozoite developmental protein Get druggable targets OG5_126910 All targets in OG5_126910
Echinococcus multilocularis nardilysin Get druggable targets OG5_126910 All targets in OG5_126910
Brugia malayi insulin-degrading enzyme Get druggable targets OG5_126910 All targets in OG5_126910
Trypanosoma brucei gambiense peptidase, putative,metallo-peptidase, Clan ME, Family M16, putative Get druggable targets OG5_126910 All targets in OG5_126910
Candida albicans likely protease similar to S. cerevisiae STE23 (YLR389C) involved in a-factor maturation Get druggable targets OG5_126910 All targets in OG5_126910
Echinococcus granulosus 3'partial|nardilysin Get druggable targets OG5_126910 All targets in OG5_126910
Trypanosoma brucei peptidase, putative Get druggable targets OG5_126910 All targets in OG5_126910
Leishmania infantum phosphoglycan beta 1,3 galactosyltransferase 5 Get druggable targets OG5_126910 All targets in OG5_126910
Schistosoma japonicum ko:K01408 insulysin [EC3.4.24.56], putative Get druggable targets OG5_126910 All targets in OG5_126910
Neospora caninum Peptidase M16 domain protein, related Get druggable targets OG5_126910 All targets in OG5_126910
Echinococcus granulosus nardilysin Get druggable targets OG5_126910 All targets in OG5_126910
Schistosoma japonicum ko:K01408 insulysin [EC3.4.24.56], putative Get druggable targets OG5_126910 All targets in OG5_126910
Schistosoma mansoni insulysin unit 3 (M16 family) Get druggable targets OG5_126910 All targets in OG5_126910
Cryptosporidium parvum peptidaseinsulinase-like peptidase Get druggable targets OG5_126910 All targets in OG5_126910
Leishmania mexicana peptidase, putative,metallo-peptidase, Clan ME, Family M16 Get druggable targets OG5_126910 All targets in OG5_126910
Candida albicans likely protease similar to S. cerevisiae STE23 (YLR389C) involved in a-factor maturation Get druggable targets OG5_126910 All targets in OG5_126910
Echinococcus multilocularis insulin degrading enzyme Get druggable targets OG5_126910 All targets in OG5_126910
Toxoplasma gondii insulysin, putative Get druggable targets OG5_126910 All targets in OG5_126910
Chlamydia trachomatis insulinase family protease III Get druggable targets OG5_126910 All targets in OG5_126910
Echinococcus granulosus insulin degrading enzyme Get druggable targets OG5_126910 All targets in OG5_126910
Cryptosporidium hominis ENSANGP00000016000 Get druggable targets OG5_126910 All targets in OG5_126910
Schistosoma mansoni nardilysin (M16 family) Get druggable targets OG5_126910 All targets in OG5_126910
Cryptosporidium parvum peptidaseinsulinase-like peptidase Get druggable targets OG5_126910 All targets in OG5_126910
Echinococcus multilocularis nardilysin Get druggable targets OG5_126910 All targets in OG5_126910
Leishmania braziliensis phosphoglycan beta 1,3 galactosyltransferase 5 Get druggable targets OG5_126910 All targets in OG5_126910
Schistosoma mansoni nardilysin (M16 family) Get druggable targets OG5_126910 All targets in OG5_126910
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
Trichomonas vaginalis DNA topoisomerase II, putative 0.0632 0.1908 1
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0531 0.1542 0.4342
Trypanosoma brucei DNA topoisomerase ii 0.1089 0.3551 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0531 0.1542 0.4342
Loa Loa (eye worm) TOPoisomerase family member 0.0632 0.1908 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0632 0.1908 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.1089 0.3551 1
Schistosoma mansoni DNA topoisomerase II 0.0632 0.1908 1
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0632 0.1908 1
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.1374 0.4575 1
Toxoplasma gondii DNA topoisomerase 2, putative 0.0632 0.1908 0.1908
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0632 0.1908 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0531 0.1542 0.4342
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.1089 0.3551 1
Plasmodium falciparum DNA gyrase subunit B 0.1392 0.4639 0.4639
Mycobacterium ulcerans DNA gyrase subunit B 0.1392 0.4639 0.4639
Entamoeba histolytica DNA topoisomerase II, putative 0.0632 0.1908 1
Plasmodium vivax DNA gyrase subunit B, putative 0.1392 0.4639 0.4639
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0457 0.1276 0.2788
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0632 0.1908 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.079 0.2474 0.2474
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0632 0.1908 1
Loa Loa (eye worm) hypothetical protein 0.0231 0.0465 0.2438
Loa Loa (eye worm) hypothetical protein 0.0299 0.071 0.3719
Leishmania major mitochondrial DNA topoisomerase II 0.1089 0.3551 1
Chlamydia trachomatis DNA gyrase subunit B 0.1392 0.4639 0.4639
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0632 0.1908 1
Loa Loa (eye worm) hypothetical protein 0.0299 0.071 0.3719
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.1392 0.4639 0.4639
Brugia malayi Probable DNA topoisomerase II 0.0632 0.1908 1
Plasmodium falciparum DNA topoisomerase 2 0.0632 0.1908 0.1908
Plasmodium vivax DNA topoisomerase II, putative 0.0632 0.1908 0.1908
Leishmania major DNA topoisomerase ii 0.0531 0.1542 0.4342
Loa Loa (eye worm) hypothetical protein 0.0231 0.0465 0.2438
Chlamydia trachomatis DNA gyrase subunit A 0.0299 0.071 0.071
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0632 0.1908 1
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.1392 0.4639 0.4639
Chlamydia trachomatis DNA gyrase subunit B 0.0935 0.2997 0.2997
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0531 0.1542 0.4342
Giardia lamblia DNA topoisomerase II 0.0588 0.1747 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 23.1 nM Inhibition of human recombinant IDE-mediated FRET1 degradation ChEMBL. 23437776
Ki (binding) = 171 nM Inhibition of human recombinant IDE-mediated insulin degradation ChEMBL. 23437776
Ki (binding) = 246 nM Inhibition of human recombinant IDE-mediated fluorescein-Abeta-(1-40)-Lys-biotin degradation ChEMBL. 23437776

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

1 literature reference was collected for this gene.

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