Detailed information for compound 369953

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 528.609 | Formula: C29H35F3N4O2
  • H donors: 1 H acceptors: 2 LogP: 4.65 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N1CC[C@H](C1)NCC1CCC1)N1CC[C@@H](C1)N(C(=O)c1ccc(cc1)c1ccc(cc1)C(F)(F)F)C
  • InChi: 1S/C29H35F3N4O2/c1-34(27(37)23-7-5-21(6-8-23)22-9-11-24(12-10-22)29(30,31)32)26-14-16-36(19-26)28(38)35-15-13-25(18-35)33-17-20-3-2-4-20/h5-12,20,25-26,33H,2-4,13-19H2,1H3/t25-,26+/m1/s1
  • InChiKey: HJONUQJNSLJIMX-FTJBHMTQSA-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
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0031 0.0209 0.007
Loa Loa (eye worm) hypothetical protein 0.0031 0.0209 0.007
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0031 0.0209 0.0214
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0031 0.0209 0.5
Brugia malayi steroid hormone receptor 0.0031 0.0209 0.0214
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.0141 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0031 0.0209 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0031 0.0209 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0031 0.0209 0.0214
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0141 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0031 0.0209 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0031 0.0209 0.0214
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0031 0.0209 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0031 0.0209 0.0214
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.0141 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0031 0.0209 0.5
Brugia malayi ecdysteroid receptor 0.0031 0.0209 0.0214
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0031 0.0209 0.007
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0141 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0031 0.0209 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0031 0.0209 0.007
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0031 0.0209 0.0214
Brugia malayi nuclear hormone receptor 0.0676 0.9754 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0031 0.0209 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0031 0.0209 0.0214
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0031 0.0209 0.0214
Loa Loa (eye worm) hypothetical protein 0.0031 0.0209 0.007
Leishmania major hypothetical protein, conserved 0.0027 0.0141 0.5
Schistosoma mansoni thyroid hormone receptor 0.0031 0.0209 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0031 0.0209 0.007
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0031 0.0209 0.007
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0141 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0031 0.0209 0.007
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0031 0.0209 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0031 0.0209 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0141 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0031 0.0209 0.0214
Brugia malayi photoreceptor-specific nuclear receptor 0.0031 0.0209 0.0214
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0031 0.0209 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.0209 0.007
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0031 0.0209 0.0214
Echinococcus granulosus FTZ F1 alpha 0.0031 0.0209 0.5
Brugia malayi nuclear hormone receptor 0.0031 0.0209 0.0214
Schistosoma mansoni RAR-like nuclear receptor 0.0031 0.0209 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0031 0.0209 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0031 0.0209 0.5
Loa Loa (eye worm) hypothetical protein 0.0661 0.9534 0.9771
Echinococcus multilocularis FTZ F1 alpha 0.0031 0.0209 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0031 0.0209 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0031 0.0209 0.5
Schistosoma mansoni nuclear hormone receptor 0.0031 0.0209 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0031 0.0209 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.0209 0.007
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0031 0.0209 0.0214
Schistosoma mansoni thyroid hormone receptor 0.0031 0.0209 0.5
Brugia malayi hypothetical protein 0.0027 0.0141 0.0145
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0031 0.0209 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0031 0.0209 0.0214
Loa Loa (eye worm) hypothetical protein 0.0031 0.0209 0.007
Echinococcus granulosus ecdysone induced protein 78C 0.0031 0.0209 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0031 0.0209 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0031 0.0209 0.007
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0031 0.0209 0.007
Brugia malayi Steroid receptor seven-up type 2 0.0031 0.0209 0.0214
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0031 0.0209 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0031 0.0209 0.0214
Brugia malayi nuclear receptor NHR-88 0.0031 0.0209 0.0214
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0031 0.0209 0.0214
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0031 0.0209 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0031 0.0209 0.0214
Loa Loa (eye worm) hypothetical protein 0.0031 0.0209 0.007
Loa Loa (eye worm) hypothetical protein 0.0031 0.0209 0.007
Loa Loa (eye worm) hypothetical protein 0.0031 0.0209 0.007
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0031 0.0209 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0031 0.0209 0.5
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0676 0.9754 1
Schistosoma mansoni coup transcription factor 0.0031 0.0209 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.0141 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0031 0.0209 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Antagonist activity against human MCHR1 expressed in CHO cells assessed by inhibition of MCH-stimulated G protein-GTPgamma35S binding ChEMBL. 16814542
Activity (functional) 0 Antagonist activity against human MCHR1 expressed in CHO cells assessed by inhibition of MCH-stimulated G protein-GTPgamma35S binding ChEMBL. 16814542
Ki (binding) = -7.98 Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells ChEMBL. 16814542
Ki (binding) = 11 nM Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells ChEMBL. 16814542
Ki (binding) = 11 nM Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells ChEMBL. 16814542
Log Ki (binding) = 7.98 Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells ChEMBL. 16814542

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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