Detailed information for compound 1177065

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 537.738 | Formula: C34H43N5O
  • H donors: 2 H acceptors: 2 LogP: 6.83 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)Nc1cccc(c1)C1CCN(CC1)CCCNc1nc2c(n1Cc1ccc(cc1)C(C)(C)C)cccc2
  • InChi: 1S/C34H43N5O/c1-25(40)36-30-10-7-9-28(23-30)27-17-21-38(22-18-27)20-8-19-35-33-37-31-11-5-6-12-32(31)39(33)24-26-13-15-29(16-14-26)34(2,3)4/h5-7,9-16,23,27H,8,17-22,24H2,1-4H3,(H,35,37)(H,36,40)
  • InChiKey: GOUXVFGHGYYLAE-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 melanin-concentrating hormone receptor 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0042 0.091 0.091
Trichomonas vaginalis set domain proteins, putative 0.0218 0.5647 0.5
Schistosoma mansoni cellular tumor antigen P53 0.0056 0.1273 1
Loa Loa (eye worm) transcription factor SMAD2 0.0122 0.3062 0.6206
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0192 0.4934 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0027 0.0516 0.4055
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0027 0.0516 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0042 0.091 0.715
Brugia malayi MH2 domain containing protein 0.0122 0.3062 0.6206
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0042 0.091 0.1844
Plasmodium vivax SET domain protein, putative 0.0027 0.0516 0.5
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0026 0.0489 0.0489
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0027 0.0516 0.4055
Brugia malayi Pre-SET motif family protein 0.0027 0.0516 0.1046
Loa Loa (eye worm) MH2 domain-containing protein 0.0122 0.3062 0.6206
Echinococcus granulosus histone lysine methyltransferase setb 0.0027 0.0516 0.0516
Loa Loa (eye worm) hypothetical protein 0.0027 0.0516 0.1046
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0042 0.091 0.091
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0027 0.0516 0.0516
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0027 0.0516 0.4055
Onchocerca volvulus 0.0218 0.5647 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0042 0.091 0.715
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0042 0.091 0.1844
Brugia malayi Pre-SET motif family protein 0.0192 0.4934 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.1273 0.2579
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0027 0.0516 0.0516
Onchocerca volvulus 0.0056 0.1273 0.1474
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0027 0.0516 0.4055
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0042 0.091 0.715
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0042 0.091 0.091
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0042 0.091 0.091

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 320 nM Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHOK1 cells by scintillation proximity assay ChEMBL. 20724156
IC50 (functional) = 600 nM Antagonist activity at human recombinant MCHR1 expressed in CHOK1 cells assessed as reduction in [3H]inositol phosphate levels by scintillation proximity assay ChEMBL. 20724156

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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