Detailed information for compound 445925

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 417.586 | Formula: C27H35N3O
  • H donors: 2 H acceptors: 1 LogP: 4.99 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCCCCN(C(=O)CCCc1c[nH]c2c1cccc2)C/C(=C\c1ccccc1)/C
  • InChi: 1S/C27H35N3O/c1-22(19-23-11-4-2-5-12-23)21-30(18-9-3-8-17-28)27(31)16-10-13-24-20-29-26-15-7-6-14-25(24)26/h2,4-7,11-12,14-15,19-20,29H,3,8-10,13,16-18,21,28H2,1H3/b22-19-
  • InChiKey: FKQWUEMIQYIXGE-QOCHGBHMSA-N  

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
Homo sapiens melanocortin 5 receptor Starlite/ChEMBL References
Mus musculus melanocortin 1 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
Brugia malayi hypothetical protein melanocortin 5 receptor 325 aa 311 aa 20.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi EGF-like domain containing protein 0.0064 0.0068 0.0068
Loa Loa (eye worm) hypothetical protein 0.0505 0.2063 0.2063
Onchocerca volvulus 0.0197 0.0669 1
Giardia lamblia High cysteine protein 0.0064 0.0068 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1074 0.4634 0.4634
Echinococcus multilocularis peroxidasin 0.0197 0.0669 0.1317
Loa Loa (eye worm) hypothetical protein 0.0197 0.0669 0.0669
Brugia malayi Animal haem peroxidase family protein 0.0197 0.0669 0.0669
Brugia malayi Cadherin domain containing protein 0.0064 0.0068 0.0068
Onchocerca volvulus Dual oxidase homolog 0.0197 0.0669 1
Brugia malayi Muscle positioning protein 4 0.0064 0.0068 0.0068
Toxoplasma gondii hypothetical protein 0.0505 0.2063 1
Brugia malayi Calcium binding EGF domain containing protein 0.0064 0.0068 0.0068
Brugia malayi Calcium binding EGF domain containing protein 0.0064 0.0068 0.0068
Brugia malayi Animal haem peroxidase family protein 0.0197 0.0669 0.0669
Loa Loa (eye worm) hypothetical protein 0.0064 0.0068 0.0068
Onchocerca volvulus 0.0197 0.0669 1
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0275 0.1023 1
Loa Loa (eye worm) hypothetical protein 0.0197 0.0669 0.0669
Schistosoma mansoni peroxidasin 0.0197 0.0669 0.1317
Loa Loa (eye worm) hypothetical protein 0.0197 0.0669 0.0669
Loa Loa (eye worm) hypothetical protein 0.0505 0.2063 0.2063
Echinococcus multilocularis geminin 0.0165 0.0525 0.1002
Brugia malayi notch-like transmembrane receptor 0.0064 0.0068 0.0068
Loa Loa (eye worm) hypothetical protein 0.0197 0.0669 0.0669
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0505 0.2063 0.2063
Brugia malayi EGF-like domain containing protein 0.0064 0.0068 0.0068
Brugia malayi EGF-like domain containing protein 0.0064 0.0068 0.0068
Echinococcus multilocularis carbonic anhydrase II 0.1074 0.4634 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.0068 0.0068
Loa Loa (eye worm) hypothetical protein 0.0197 0.0669 0.0669
Leishmania major carbonic anhydrase-like protein 0.1074 0.4634 0.5
Loa Loa (eye worm) hypothetical protein 0.0064 0.0068 0.0068
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0064 0.0068 0.0068
Schistosoma mansoni hypothetical protein 0.0165 0.0525 0.1002
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.0306 0.0306
Loa Loa (eye worm) hypothetical protein 0.0197 0.0669 0.0669
Loa Loa (eye worm) hypothetical protein 0.0197 0.0669 0.0669
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0505 0.2063 0.2063
Loa Loa (eye worm) hypothetical protein 0.0064 0.0068 0.0068
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0296 0.1117 0.5
Brugia malayi Delta serrate ligand family protein 0.0064 0.0068 0.0068
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1074 0.4634 0.5
Brugia malayi EGF-like domain containing protein 0.0064 0.0068 0.0068
Loa Loa (eye worm) hypothetical protein 0.0064 0.0068 0.0068
Loa Loa (eye worm) hypothetical protein 0.0064 0.0068 0.0068
Loa Loa (eye worm) hypothetical protein 0.0197 0.0669 0.0669
Brugia malayi Peroxidasin 0.0197 0.0669 0.0669
Brugia malayi GCC2 and GCC3 family protein 0.0064 0.0068 0.0068
Brugia malayi hypothetical protein 0.0197 0.0669 0.0669
Echinococcus granulosus geminin 0.0165 0.0525 0.1002
Loa Loa (eye worm) hypothetical protein 0.0064 0.0068 0.0068
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1074 0.4634 0.5
Loa Loa (eye worm) hypothetical protein 0.0064 0.0068 0.0068
Loa Loa (eye worm) hypothetical protein 0.0064 0.0068 0.0068
Trypanosoma brucei carbonic anhydrase-like protein 0.1074 0.4634 0.5
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0505 0.2063 0.2063
Brugia malayi Calcium binding EGF domain containing protein 0.0064 0.0068 0.0068
Loa Loa (eye worm) hypothetical protein 0.0064 0.0068 0.0068
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0505 0.2063 0.2063
Brugia malayi EGF-like domain containing protein 0.0064 0.0068 0.0068
Schistosoma mansoni carbonic anhydrase-related 0.0505 0.2063 0.437
Loa Loa (eye worm) Notch2 0.0064 0.0068 0.0068
Brugia malayi EGF-like domain containing protein 0.0064 0.0068 0.0068
Loa Loa (eye worm) carbonic anhydrase 3 0.1074 0.4634 0.4634
Loa Loa (eye worm) notch protein 0.0064 0.0068 0.0068
Brugia malayi Putative carbonic anhydrase 5 precursor 0.1074 0.4634 0.4634
Loa Loa (eye worm) hypothetical protein 0.2262 1 1
Loa Loa (eye worm) hypothetical protein 0.0197 0.0669 0.0669
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1074 0.4634 0.4634
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.2262 1 1
Echinococcus granulosus carbonic anhydrase 0.0505 0.2063 0.437
Plasmodium falciparum carbonic anhydrase 0.0505 0.2063 0.5
Loa Loa (eye worm) hypothetical protein 0.0064 0.0068 0.0068
Loa Loa (eye worm) blistered cuticle protein 3 0.0197 0.0669 0.0669
Brugia malayi Animal haem peroxidase family protein 0.0197 0.0669 0.0669
Loa Loa (eye worm) hypothetical protein 0.0505 0.2063 0.2063
Brugia malayi MH2 domain containing protein 0.0116 0.0306 0.0306
Brugia malayi Cadherin domain containing protein 0.0064 0.0068 0.0068
Loa Loa (eye worm) animal heme peroxidase 0.0197 0.0669 0.0669
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1074 0.4634 1
Loa Loa (eye worm) hypothetical protein 0.0197 0.0669 0.0669
Echinococcus granulosus carbonic anhydrase 0.0505 0.2063 0.437
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.0306 0.0306
Schistosoma mansoni carbonic anhydrase-related 0.0505 0.2063 0.437
Echinococcus granulosus carbonic anhydrase II 0.1074 0.4634 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0505 0.2063 0.2063
Echinococcus granulosus peroxidasin 0.0197 0.0669 0.1317
Loa Loa (eye worm) hypothetical protein 0.0197 0.0669 0.0669
Loa Loa (eye worm) hypothetical protein 0.0064 0.0068 0.0068
Echinococcus multilocularis carbonic anhydrase 0.0505 0.2063 0.437
Loa Loa (eye worm) hypothetical protein 0.0064 0.0068 0.0068
Loa Loa (eye worm) hypothetical protein 0.0064 0.0068 0.0068
Loa Loa (eye worm) hypothetical protein 0.0064 0.0068 0.0068
Onchocerca volvulus Peroxidase homolog 0.0197 0.0669 1
Echinococcus granulosus carbonic anhydrase 0.0505 0.2063 0.437
Loa Loa (eye worm) animal heme peroxidase 0.0197 0.0669 0.0669
Loa Loa (eye worm) animal heme peroxidase 0.0197 0.0669 0.0669
Loa Loa (eye worm) hypothetical protein 0.0197 0.0669 0.0669
Loa Loa (eye worm) hypothetical protein 0.0064 0.0068 0.0068
Schistosoma mansoni peroxidasin 0.0197 0.0669 0.1317
Loa Loa (eye worm) hypothetical protein 0.0064 0.0068 0.0068
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1074 0.4634 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0296 0.1117 0.5
Onchocerca volvulus Peroxidase homolog 0.0197 0.0669 1
Schistosoma mansoni hypothetical protein 0.0505 0.2063 0.437
Loa Loa (eye worm) hypothetical protein 0.0197 0.0669 0.0669
Echinococcus multilocularis carbonic anhydrase 0.0505 0.2063 0.437
Loa Loa (eye worm) animal heme peroxidase 0.0197 0.0669 0.0669
Loa Loa (eye worm) hypothetical protein 0.2262 1 1
Onchocerca volvulus Chorion peroxidase homolog 0.0197 0.0669 1
Echinococcus multilocularis carbonic anhydrase 0.0505 0.2063 0.437
Loa Loa (eye worm) hypothetical protein 0.0197 0.0669 0.0669
Brugia malayi Animal haem peroxidase family protein 0.0197 0.0669 0.0669
Schistosoma mansoni carbonic anhydrase-related 0.0505 0.2063 0.437
Onchocerca volvulus Peroxidasin homolog 0.0197 0.0669 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.0068 0.0068
Onchocerca volvulus Peroxidasin homolog 0.0197 0.0669 1
Brugia malayi Blistered cuticle protein 3 0.0197 0.0669 0.0669
Schistosoma mansoni carbonic anhydrase 0.0505 0.2063 0.437
Loa Loa (eye worm) hypothetical protein 0.0064 0.0068 0.0068
Schistosoma mansoni hypothetical protein 0.0165 0.0525 0.1002
Loa Loa (eye worm) hypothetical protein 0.0064 0.0068 0.0068
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0505 0.2063 0.2063
Brugia malayi EGF-like domain containing protein 0.0064 0.0068 0.0068
Loa Loa (eye worm) hypothetical protein 0.0064 0.0068 0.0068
Onchocerca volvulus 0.0197 0.0669 1
Brugia malayi Animal haem peroxidase family protein 0.0197 0.0669 0.0669
Loa Loa (eye worm) hypothetical protein 0.0064 0.0068 0.0068

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 3.5 uM Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells ChEMBL. 17618123
Ki (binding) = 3.5 uM Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells ChEMBL. 17618123
Ki (binding) = 4.7 uM Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells ChEMBL. 17618123
Ki (binding) = 4.7 uM Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells ChEMBL. 17618123
Ki (binding) = 8.7 uM Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells ChEMBL. 17618123
Ki (binding) = 8.7 uM Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells ChEMBL. 17618123
Ki (binding) = 22 uM Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells ChEMBL. 17618123
Ki (binding) = 22 uM Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells ChEMBL. 17618123

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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