Detailed information for compound 1509799

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 865.031 | Formula: C53H52N8O4
  • H donors: 6 H acceptors: 4 LogP: 7.29 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 3
  • SMILES: Cc1cc(N)c2c(n1)ccc(c2)NC(=O)c1ccccc1COc1ccc(cc1)CNCCCNCc1ccc(cc1)OCc1ccccc1C(=O)Nc1ccc2c(c1)c(N)cc(n2)C
  • InChi: 1S/C53H52N8O4/c1-34-26-48(54)46-28-40(16-22-50(46)58-34)60-52(62)44-10-5-3-8-38(44)32-64-42-18-12-36(13-19-42)30-56-24-7-25-57-31-37-14-20-43(21-15-37)65-33-39-9-4-6-11-45(39)53(63)61-41-17-23-51-47(29-41)49(55)27-35(2)59-51/h3-6,8-23,26-29,56-57H,7,24-25,30-33H2,1-2H3,(H2,54,58)(H2,55,59)(H,60,62)(H,61,63)
  • InChiKey: XEVXVYOJSWUNBQ-UHFFFAOYSA-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 opioid receptor, mu 1 Starlite/ChEMBL References
Homo sapiens opioid receptor, kappa 1 Starlite/ChEMBL References
Homo sapiens opiate receptor-like 1 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 multilocularis growth hormone secretagogue receptor type 1 opiate receptor-like 1 370 aa 349 aa 22.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii DNA topoisomerase 2, putative 0.0294 0.1403 0.1403
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0294 0.1403 0.5
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0294 0.1403 0.5
Trichomonas vaginalis DNA topoisomerase II, putative 0.0294 0.1403 0.5
Giardia lamblia DNA topoisomerase II 0.0269 0.1063 0.5
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0294 0.1403 0.5
Schistosoma mansoni DNA topoisomerase II 0.0294 0.1403 0.5
Plasmodium vivax DNA gyrase subunit B, putative 0.0531 0.4572 0.3686
Leishmania major mitochondrial DNA topoisomerase II 0.0294 0.1403 1
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0294 0.1403 0.5
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0294 0.1403 0.5
Loa Loa (eye worm) TOPoisomerase family member 0.0294 0.1403 0.5
Entamoeba histolytica DNA topoisomerase II, putative 0.0294 0.1403 0.5
Trypanosoma brucei DNA topoisomerase ii 0.0294 0.1403 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0294 0.1403 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0294 0.1403 1
Plasmodium falciparum DNA gyrase subunit B 0.0531 0.4572 0.3686
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0294 0.1403 0.5
Brugia malayi Probable DNA topoisomerase II 0.0294 0.1403 0.5
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0408 0.2927 0.5
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0294 0.1403 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Displacement of [3H]-naltrindole from human delta opioid receptor expressed in human HEK293 cells after 2 hrs by scintillation counting ChEMBL. 21330016
Activity (functional) Antagonist activity at human NOP receptor expressed in human HEK293 cells assessed as inhibition of GTPgammaS binding in presence of 300 nM GDP relative to control ChEMBL. 21330016
IC50 (binding) = 76.5 nM Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting ChEMBL. 21330016
IC50 (binding) = 468 nM Displacement of [3H]-naltrindole from human mu opioid receptor expressed in CHO cells after 2 hrs by scintillation counting ChEMBL. 21330016
IC50 (binding) = 5475 nM Displacement of [3H]-naltrindole from human kappa opioid receptor expressed in human HEK293 cells after 2 hrs by scintillation counting ChEMBL. 21330016

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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