Detailed information for compound 1134093

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 436.578 | Formula: C25H38F2N2O2
  • H donors: 1 H acceptors: 2 LogP: 4.33 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(c(c1)F)[C@@H]1CN(C[C@H]1C(=O)N1C[C@H](C)[C@@]([C@@H](C1)C)(O)C(C)C)C(C)(C)C
  • InChi: 1S/C25H38F2N2O2/c1-15(2)25(31)16(3)11-28(12-17(25)4)23(30)21-14-29(24(5,6)7)13-20(21)19-9-8-18(26)10-22(19)27/h8-10,15-17,20-21,31H,11-14H2,1-7H3/t16-,17+,20-,21+,25-/m0/s1
  • InChiKey: BEBVWPGZDHLIHL-TVLLSFCTSA-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 melanocortin 4 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0 0.5
Brugia malayi TAR-binding protein 0.0064 0.2535 0.2535
Brugia malayi Calcitonin receptor-like protein seb-1 0.0099 0.5752 0.5752
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0 0.5
Echinococcus granulosus tar DNA binding protein 0.0064 0.2535 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0 0.5
Echinococcus multilocularis tar DNA binding protein 0.0064 0.2535 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0 0.5
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0064 0.2535 0.8728
Schistosoma mansoni tar DNA-binding protein 0.0064 0.2535 0.8728
Schistosoma mansoni tar DNA-binding protein 0.0064 0.2535 0.8728
Onchocerca volvulus 0.0146 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0099 0.5752 0.5752
Brugia malayi latrophilin 2 splice variant baaae 0.0068 0.2905 0.2905
Loa Loa (eye worm) TAR-binding protein 0.0064 0.2535 0.2535
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0 0.5
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0036 0 0.5
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0 0.5
Loa Loa (eye worm) RNA binding protein 0.0064 0.2535 0.2535
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0064 0.2535 0.8728
Loa Loa (eye worm) hypothetical protein 0.0068 0.2905 0.2905
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.2535 0.2535
Loa Loa (eye worm) hypothetical protein 0.0146 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0099 0.5752 0.5752
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.2535 0.2535
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0099 0.5752 0.5752
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0 0.5
Schistosoma mansoni hypothetical protein 0.0068 0.2905 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.2535 0.8728
Brugia malayi RNA binding protein 0.0064 0.2535 0.2535
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 626 nM Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay ChEMBL. 20329799
Emax (functional) = 100 % Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay relative to melanocortin 2 ChEMBL. 20329799

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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