Detailed information for compound 1652432

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 569.651 | Formula: C32H35N5O5
  • H donors: 5 H acceptors: 5 LogP: 2.47 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: Oc1ccc(cc1)C[C@@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N2)Cc1ccccc1)N
  • InChi: 1S/C32H35N5O5/c33-25(15-22-11-13-24(38)14-12-22)32(42)37-19-23-18-28(37)31(41)36-27(17-21-9-5-2-6-10-21)30(40)35-26(29(39)34-23)16-20-7-3-1-4-8-20/h1-14,23,25-28,38H,15-19,33H2,(H,34,39)(H,35,40)(H,36,41)/t23-,25-,26-,27-,28-/m0/s1
  • InChiKey: GCAAWBGPPHFVPO-BLVAWXTGSA-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
Rattus norvegicus Mu opioid receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus allatostatin A receptor Mu opioid receptor   398 aa 346 aa 29.5 %
Onchocerca volvulus Programmed cell death protein 5 homolog Mu opioid receptor   398 aa 323 aa 24.1 %
Echinococcus granulosus thyrotropin releasing hormone receptor Mu opioid receptor   398 aa 370 aa 27.3 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Mu opioid receptor   398 aa 334 aa 24.9 %
Schistosoma mansoni neuropeptide F-like receptor Mu opioid receptor   398 aa 335 aa 20.6 %
Echinococcus multilocularis allatostatin A receptor Mu opioid receptor   398 aa 341 aa 29.3 %
Schistosoma japonicum Rhodopsin, putative Mu opioid receptor   398 aa 328 aa 23.2 %
Onchocerca volvulus Mu opioid receptor   398 aa 333 aa 26.4 %
Onchocerca volvulus Mu opioid receptor   398 aa 376 aa 26.3 %
Onchocerca volvulus Mu opioid receptor   398 aa 356 aa 23.9 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Mu opioid receptor   398 aa 334 aa 23.1 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Mu opioid receptor   398 aa 371 aa 27.0 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Mu opioid receptor   398 aa 397 aa 22.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major mitochondrial DNA topoisomerase II 0.0907 0.1186 1
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0808 0.0983 0.5
Mycobacterium leprae Probable integral membrane indolylacetylinositol arabinosyltransferase EmbB (arabinosylindolylacetylinositol synthase) 0.5206 1 0.5
Trypanosoma brucei DNA topoisomerase ii 0.0907 0.1186 1
Schistosoma mansoni DNA topoisomerase II 0.0808 0.0983 0.5
Mycobacterium leprae Probable integral membrane indolylacetylinositol arabinosyltransferase EmbC (arabinosylindolylacetylinositol synthase) 0.5206 1 0.5
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0546 0.0446 0.5
Giardia lamblia DNA topoisomerase II 0.0766 0.0897 0.5
Chlamydia trachomatis DNA gyrase subunit B 0.0471 0.0292 1
Mycobacterium ulcerans integral membrane indolylacetylinositol arabinosyltransferase EmbB 0.5206 1 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0907 0.1186 1
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0808 0.0983 0.5
Brugia malayi Probable DNA topoisomerase II 0.0808 0.0983 0.5
Entamoeba histolytica DNA topoisomerase II, putative 0.0808 0.0983 0.5
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0808 0.0983 0.5
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0471 0.0292 0.5
Plasmodium vivax DNA topoisomerase II, putative 0.0808 0.0983 1
Mycobacterium tuberculosis Integral membrane indolylacetylinositol arabinosyltransferase EmbB (arabinosylindolylacetylinositol synthase) 0.5206 1 1
Loa Loa (eye worm) hypothetical protein 0.0547 0.0447 0.4551
Loa Loa (eye worm) TOPoisomerase family member 0.0808 0.0983 1
Mycobacterium ulcerans integral membrane indolylacetylinositol arabinosyltransferase EmbA 0.5206 1 1
Mycobacterium tuberculosis Integral membrane indolylacetylinositol arabinosyltransferase EmbA (arabinosylindolylacetylinositol synthase) 0.5206 1 1
Mycobacterium ulcerans integral membrane indolylacetylinositol arabinosyltransferase EmbC 0.5206 1 1
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0808 0.0983 0.5
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0546 0.0446 0.5
Toxoplasma gondii DNA topoisomerase 2, putative 0.0808 0.0983 1
Plasmodium falciparum DNA topoisomerase 2 0.0808 0.0983 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0907 0.1186 1
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0471 0.0292 0.5
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0546 0.0446 0.5
Trichomonas vaginalis DNA topoisomerase II, putative 0.0808 0.0983 0.5
Loa Loa (eye worm) hypothetical protein 0.0547 0.0447 0.4551
Mycobacterium tuberculosis Integral membrane indolylacetylinositol arabinosyltransferase EmbC (arabinosylindolylacetylinositol synthase) 0.5206 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.86 Displacement of [3H]-DAMGO from rat mu opioid receptor expressed in HN9.10 cells after 3 hrs by scintillation counting ChEMBL. 22394120
Inhibition (functional) = 0 % Agonist activity at delta opioid receptor in ICR mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction at 1 uM after 3 mins ChEMBL. 22394120
Inhibition (functional) = 1.4 % Agonist activity at mu opioid receptor in Hartley guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction at 1 uM after 3 mins ChEMBL. 22394120
Ki (binding) Displacement of [3H]-DPDPE from human delta opioid receptor expressed in HN9.10 cells after 3 hrs by scintillation counting ChEMBL. 22394120
Ki (binding) Displacement of [3H]-U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting ChEMBL. 22394120
Ki (binding) = 660 nM Displacement of [3H]-DAMGO from rat mu opioid receptor expressed in HN9.10 cells after 3 hrs by scintillation counting ChEMBL. 22394120

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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