Detailed information for compound 446230

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 450.015 | Formula: C27H32ClN3O
  • H donors: 2 H acceptors: 1 LogP: 5.05 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC1CCCC(C1)N(C(=O)CCCc1c[nH]c2c1cccc2)C/C(=C/c1ccccc1)/Cl
  • InChi: 1S/C27H32ClN3O/c28-22(16-20-8-2-1-3-9-20)19-31(24-12-7-11-23(29)17-24)27(32)15-6-10-21-18-30-26-14-5-4-13-25(21)26/h1-5,8-9,13-14,16,18,23-24,30H,6-7,10-12,15,17,19,29H2/b22-16-
  • InChiKey: NSMZJUKYUMIAJD-JWGURIENSA-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
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
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0179 0.871 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0026 0.0714 0.2372
Leishmania major S-adenosylmethionine decarboxylase 0.0034 0.1156 1
Brugia malayi hypothetical protein 0.0021 0.0491 0.0564
Plasmodium falciparum protein arginine N-methyltransferase 1 0.0014 0.0089 0.3667
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0026 0.0714 0.2372
Brugia malayi Pre-SET motif family protein 0.0026 0.0714 0.0819
Schistosoma mansoni protein arginine N-methyltransferase 1 0.0014 0.0089 0.0295
Loa Loa (eye worm) hypothetical protein 0.0021 0.0447 0.0513
Loa Loa (eye worm) hypothetical protein 0.0124 0.5836 0.6701
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0026 0.0714 0.2372
Trypanosoma cruzi S-adenosylmethionine decarboxylase proenzyme, putative 0.0034 0.1156 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0026 0.0714 0.2372
Schistosoma mansoni jumonji/arid domain-containing protein 0.0015 0.0132 0.0437
Echinococcus multilocularis S adenosylmethionine decarboxylase proenzyme 0.0034 0.1156 0.3841
Schistosoma mansoni hypothetical protein 0.007 0.3009 1
Echinococcus granulosus geminin 0.007 0.3009 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0015 0.0132 0.0437
Brugia malayi Pre-SET motif family protein 0.0179 0.871 1
Brugia malayi NNMT/PNMT/TEMT family protein 0.0124 0.5836 0.6701
Schistosoma mansoni protein arginine N-methyltransferase 1 0.0014 0.0089 0.0295
Loa Loa (eye worm) jmjC domain-containing protein 0.0015 0.0132 0.0151
Plasmodium vivax S-adenosylmethionine decarboxylase-ornithine decarboxylase, putative 0.0017 0.0242 0.3392
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0026 0.0714 1
Brugia malayi jmjC domain containing protein 0.0015 0.0132 0.0151
Echinococcus multilocularis lysine specific demethylase 5A 0.0015 0.0132 0.0437
Trypanosoma brucei S-adenosylmethionine decarboxylase 0.0034 0.1156 1
Schistosoma mansoni jumonji domain containing protein 0.0031 0.1002 0.3329
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.0124 0.5836 0.6701
Trypanosoma brucei S-adenosylmethionine decarboxylase 0.0034 0.1156 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0714 0.0819
Schistosoma mansoni hypothetical protein 0.007 0.3009 1
Echinococcus granulosus jumonji domain containing protein 0.0017 0.0245 0.0814
Loa Loa (eye worm) S-adenosylmethionine decarboxylase proenzyme 0.0034 0.1156 0.1327
Schistosoma mansoni hypothetical protein 0.0023 0.0585 0.1946
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0025 0.0665 0.2208
Echinococcus granulosus lysine specific demethylase 5A 0.0015 0.0132 0.0437
Onchocerca volvulus 0.0026 0.0714 0.0714
Entamoeba histolytica arginine N-methyltransferase protein, putative 0.0021 0.0491 0.5
Trypanosoma cruzi S-adenosylmethionine decarboxylase proenzyme, putative 0.0034 0.1156 1
Brugia malayi S-adenosylmethionine decarboxylase proenzyme 0.0034 0.1156 0.1327
Echinococcus multilocularis protein arginine methyltransferase 0.0014 0.0089 0.0295
Loa Loa (eye worm) jmjC domain-containing protein 0.0025 0.0666 0.0764
Trichomonas vaginalis set domain proteins, putative 0.0204 1 1
Trypanosoma brucei S-adenosylmethionine decarboxylase proenzyme, putative 0.0034 0.1156 1
Echinococcus multilocularis jumonji domain containing protein 0.0017 0.0245 0.0814
Echinococcus multilocularis geminin 0.007 0.3009 1
Plasmodium falciparum S-adenosylmethionine decarboxylase/ornithine decarboxylase 0.0017 0.0242 1
Echinococcus granulosus S adenosylmethionine decarboxylase proenzyme 0.0034 0.1156 0.3841
Echinococcus granulosus protein arginine N methyltransferase 8 0.0014 0.0089 0.0295
Schistosoma mansoni protein arginine N-methyltransferase 1 0.0014 0.0089 0.0295
Echinococcus granulosus protein arginine methyltransferase 0.0014 0.0089 0.0295
Echinococcus multilocularis protein arginine N methyltransferase 8 0.0014 0.0089 0.0295
Loa Loa (eye worm) hypothetical protein 0.0021 0.0491 0.0564
Giardia lamblia PHD finger protein 15 0.0012 0 0.5
Brugia malayi jmjC domain containing protein 0.0039 0.1423 0.1633
Loa Loa (eye worm) hypothetical protein 0.0124 0.5836 0.6701
Plasmodium vivax protein arginine N-methyltransferase 1, putative 0.0014 0.0089 0.1244
Plasmodium vivax SET domain protein, putative 0.0026 0.0714 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0039 0.1423 0.4728
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0039 0.1423 0.4728
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0026 0.0714 0.2372
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0026 0.0714 0.2372
Toxoplasma gondii histone arginine methyltransferase PRMT1 0.0014 0.0089 0.1244
Entamoeba histolytica hypothetical protein 0.0021 0.0491 0.5
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0026 0.0714 0.2372

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 2.1 uM Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells ChEMBL. 17618123
Ki (binding) = 2.1 uM Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells ChEMBL. 17618123
Ki (binding) = 2.8 uM Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells ChEMBL. 17618123
Ki (binding) = 2.8 uM Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells ChEMBL. 17618123
Ki (binding) = 10 uM Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells ChEMBL. 17618123
Ki (binding) = 10 uM Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells ChEMBL. 17618123
Ki (binding) = 29 uM Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells ChEMBL. 17618123
Ki (binding) = 29 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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