Detailed information for compound 1681214

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 744.843 | Formula: C36H48N12O6
  • H donors: 11 H acceptors: 7 LogP: -0.21 Rotable bonds: 26
    Rule of 5 violations (Lipinski): 3
  • SMILES: NCCCC[C@@H](C(=O)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)NNC(=O)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)N)C
  • InChi: 1S/C36H48N12O6/c1-21(43-33(51)26(38)17-24-19-40-20-42-24)32(50)47-48-36(54)46-30(16-23-18-41-27-12-6-5-11-25(23)27)35(53)45-29(15-22-9-3-2-4-10-22)34(52)44-28(31(39)49)13-7-8-14-37/h2-6,9-12,18-21,26,28-30,41H,7-8,13-17,37-38H2,1H3,(H2,39,49)(H,40,42)(H,43,51)(H,44,52)(H,45,53)(H,47,50)(H2,46,48,54)/t21-,26+,28+,29-,30+/m1/s1
  • InChiKey: PJGMDNIRSCUWON-GNMDYMEKSA-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 growth hormone secretagogue receptor Starlite/ChEMBL References
Rattus norvegicus Platelet glycoprotein 4 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 CD36 class B scavenger receptor Platelet glycoprotein 4   472 aa 507 aa 28.2 %
Echinococcus multilocularis lysosome membrane protein 2 Platelet glycoprotein 4   472 aa 411 aa 30.9 %
Schistosoma mansoni CD36-like class B scavenger receptor Platelet glycoprotein 4   472 aa 469 aa 25.4 %
Drosophila melanogaster scavenger receptor acting in neural tissue and majority of rhodopsin is absent Platelet glycoprotein 4   472 aa 488 aa 27.1 %
Echinococcus multilocularis CD36 class B scavenger receptor Platelet glycoprotein 4   472 aa 490 aa 24.9 %
Echinococcus multilocularis CD36 class B scavenger receptor Platelet glycoprotein 4   472 aa 472 aa 25.6 %
Schistosoma japonicum Lysosome membrane protein 2, putative Platelet glycoprotein 4   472 aa 474 aa 25.7 %
Echinococcus multilocularis CD36 class B scavenger receptor Platelet glycoprotein 4   472 aa 463 aa 25.9 %
Echinococcus granulosus CD36 class B scavenger receptor Platelet glycoprotein 4   472 aa 472 aa 26.1 %
Onchocerca volvulus Platelet glycoprotein 4   472 aa 493 aa 26.8 %
Echinococcus granulosus CD36 class B scavenger receptor Platelet glycoprotein 4   472 aa 475 aa 24.6 %
Echinococcus multilocularis CD36 class B scavenger receptor Platelet glycoprotein 4   472 aa 495 aa 25.7 %
Echinococcus granulosus CD36 class B scavenger receptor Platelet glycoprotein 4   472 aa 494 aa 26.3 %
Schistosoma mansoni CD36-like class B scavenger receptor Platelet glycoprotein 4   472 aa 469 aa 25.4 %
Onchocerca volvulus Platelet glycoprotein 4   472 aa 485 aa 25.4 %
Echinococcus multilocularis CD36 class B scavenger receptor Platelet glycoprotein 4   472 aa 506 aa 28.3 %
Echinococcus granulosus lysosome membrane protein 2 Platelet glycoprotein 4   472 aa 410 aa 31.2 %
Echinococcus granulosus CD36 class B scavenger receptor Platelet glycoprotein 4   472 aa 500 aa 26.2 %
Schistosoma mansoni rhodopsin-like orphan GPCR growth hormone secretagogue receptor 289 aa 243 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi CD36 family protein 0.0051 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 0.5 0.5
Echinococcus granulosus lysosome membrane protein 2 0.0051 0.5 0.5
Echinococcus granulosus CD36 class B scavenger receptor 0.0051 0.5 0.5
Echinococcus granulosus CD36 class B scavenger receptor 0.0051 0.5 0.5
Schistosoma mansoni cd36 antigen 0.0051 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 0.5 0.5
Onchocerca volvulus Lysosome membrane protein 2 homolog 0.0051 0.5 0.5
Echinococcus multilocularis CD36 class B scavenger receptor 0.0051 0.5 0.5
Echinococcus multilocularis CD36 class B scavenger receptor 0.0051 0.5 0.5
Echinococcus granulosus CD36 class B scavenger receptor 0.0051 0.5 0.5
Echinococcus granulosus CD36 class B scavenger receptor 0.0051 0.5 0.5
Schistosoma mansoni scavenger receptor class B type-2 (sr-B2) 0.0051 0.5 0.5
Echinococcus multilocularis CD36 class B scavenger receptor 0.0051 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 0.5 0.5
Brugia malayi hypothetical protein 0.0051 0.5 0.5
Echinococcus multilocularis CD36 class B scavenger receptor 0.0051 0.5 0.5
Schistosoma mansoni CD36-like class B scavenger receptor 0.0051 0.5 0.5
Schistosoma mansoni CD36-like class B scavenger receptor 0.0051 0.5 0.5
Echinococcus multilocularis CD36 class B scavenger receptor 0.0051 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 0.5 0.5
Echinococcus granulosus CD36 class B scavenger receptor 0.0051 0.5 0.5
Echinococcus multilocularis lysosome membrane protein 2 0.0051 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 0.00001 M Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method ChEMBL. 22712585
IC50 (binding) > 0.00001 M Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry ChEMBL. 22712585

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.