Detailed information for compound 1456503

Basic information

Technical information
  • TDR Targets ID: 1456503
  • Name: [(1S)-5-chloro-6-methyl-1-[2-(2-methyl-1,2,4- triazol-3-yl)propan-2-yl]spiro[1,2-dihydroind ene-3,4'-piperidine]-1'-yl]-[(1R,2R)-2-(2,4-d ifluorophenyl)-4-(methyl-(oxan-4-yl)amino)cyc lopentyl]methanone
  • MW: 680.27 | Formula: C38H48ClF2N5O2
  • H donors: 0 H acceptors: 3 LogP: 7.19 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: Fc1ccc(c(c1)F)[C@@H]1CC(C[C@H]1C(=O)N1CCC2(CC1)C[C@@H](c1c2cc(Cl)c(c1)C)C(c1ncnn1C)(C)C)N(C1CCOCC1)C
  • InChi: 1S/C38H48ClF2N5O2/c1-23-16-30-31(20-33(23)39)38(21-32(30)37(2,3)36-42-22-43-45(36)5)10-12-46(13-11-38)35(47)29-19-26(44(4)25-8-14-48-15-9-25)18-28(29)27-7-6-24(40)17-34(27)41/h6-7,16-17,20,22,25-26,28-29,32H,8-15,18-19,21H2,1-5H3/t26?,28-,29+,32-/m0/s1
  • InChiKey: SOYXIWFQNXVTEV-DTTGCUBOSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [(3S)-6-chloro-5-methyl-3-[1-methyl-1-(2-methyl-1,2,4-triazol-3-yl)ethyl]spiro[indane-1,4'-piperidine]-1'-yl]-[(1R,2R)-2-(2,4-difluorophenyl)-4-(methyl-tetrahydropyran-4-yl-amino)cyclopentyl]methanone
  • [(3S)-6-chloro-5-methyl-3-[1-methyl-1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1'-spiro[indane-1,4'-piperidine]yl]-[(1R,2R)-2-(2,4-difluorophenyl)-4-(methyl-(4-tetrahydropyranyl)amino)cyclopentyl]methanone

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
Echinococcus granulosus tar DNA binding protein 0.0188 0.6681 1
Leishmania major hypothetical protein, conserved 0.0025 0.034 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.034 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0234 0.8503 0.8503
Loa Loa (eye worm) RNA binding protein 0.0188 0.6681 0.668
Trichomonas vaginalis glutaminase, putative 0.0273 1 0.5
Schistosoma mansoni tar DNA-binding protein 0.0188 0.6681 0.668
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.034 0.5
Schistosoma mansoni glutaminase 0.0273 1 1
Schistosoma mansoni tar DNA-binding protein 0.0188 0.6681 0.668
Loa Loa (eye worm) MH2 domain-containing protein 0.0234 0.8503 0.8503
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.1274 0.1274
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.1274 0.1274
Loa Loa (eye worm) hypothetical protein 0.0033 0.0675 0.0673
Schistosoma mansoni tar DNA-binding protein 0.0188 0.6681 0.668
Schistosoma mansoni hypothetical protein 0.0033 0.0675 0.0673
Brugia malayi MH1 domain containing protein 0.0016 0.0002 0.0002
Brugia malayi MH2 domain containing protein 0.0234 0.8503 0.8503
Brugia malayi RNA binding protein 0.0188 0.6681 0.6681
Mycobacterium ulcerans glutaminase 0.0273 1 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.034 0.5
Loa Loa (eye worm) glutaminase 2 0.0273 1 1
Loa Loa (eye worm) TAR-binding protein 0.0188 0.6681 0.668
Brugia malayi hypothetical protein 0.0025 0.034 0.034
Echinococcus multilocularis tar DNA binding protein 0.0188 0.6681 1
Brugia malayi MH2 domain containing protein 0.0016 0.0002 0.0002
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.1274 0.1272
Brugia malayi Smad1 0.0016 0.0002 0.0002
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.034 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0188 0.6681 0.668
Schistosoma mansoni tar DNA-binding protein 0.0188 0.6681 0.668
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.034 0.5
Brugia malayi MH1 domain containing protein 0.0016 0.0002 0.0002
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.034 0.5
Schistosoma mansoni tar DNA-binding protein 0.0188 0.6681 0.668
Brugia malayi MH2 domain containing protein 0.0016 0.0002 0.0002
Loa Loa (eye worm) hypothetical protein 0.0025 0.034 0.0338
Loa Loa (eye worm) glutaminase 0.0273 1 1
Brugia malayi TAR-binding protein 0.0188 0.6681 0.6681
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.034 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0188 0.6681 0.6681
Loa Loa (eye worm) hypothetical protein 0.0049 0.1274 0.1272
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0675 0.0675

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 99 % Agonist activity at human MC4 receptor assessed as receptor activation ChEMBL. 20933410
EC50 (functional) = 0.11 nM Agonist activity at human MC4 receptor ChEMBL. 20933410
IC50 (binding) = 0.43 nM Inhibition of human MC4 receptor ChEMBL. 20933410
Inhibition (functional) = 15 % Reduction in food intake in DIO mouse obesity model at 3 mg/kg, po after 18 hrs ChEMBL. 20933410
Inhibition (functional) = 17 % Reduction in food intake in DIO mouse obesity model at 20 mg/kg, po after 18 hrs ChEMBL. 20933410
Inhibition (functional) = 18 % Reduction in food intake in wild type mouse at 20 mg/kg, po after 18 hrs ChEMBL. 20933410
Inhibition (functional) = 28 % Reduction in food intake in DIO mouse obesity model at 6 mg/kg, po after 18 hrs ChEMBL. 20933410
Inhibition (functional) = 30 % Reduction in food intake in wild type mouse at 10 mg/kg, po after 18 hrs ChEMBL. 20933410
Inhibition (functional) = 31 % Reduction in food intake in DIO mouse obesity model at 3 mg/kg, po after 4 hrs ChEMBL. 20933410
Inhibition (functional) = 31 % Reduction in food intake in DIO mouse obesity model at 10 mg/kg, po measured for 18 hrs ChEMBL. 20933410
Inhibition (functional) = 32 % Reduction in food intake in DIO mouse obesity model at 1 mg/kg, po measured for 18 hrs ChEMBL. 20933410
Inhibition (functional) = 35 % Reduction in food intake in wild type mouse at 20 mg/kg, po after 4 hrs ChEMBL. 20933410
Inhibition (functional) = 39 % Reduction in food intake in DIO mouse obesity model at 20 mg/kg, po after 4 hrs ChEMBL. 20933410
Inhibition (functional) = 46 % Reduction in food intake in wild type mouse at 10 mg/kg, po after 4 hrs ChEMBL. 20933410
Inhibition (functional) = 56 % Reduction in food intake in DIO mouse obesity model at 6 mg/kg, po after 4 hrs ChEMBL. 20933410
Inhibition (functional) = 56 % Reduction in food intake in DIO mouse obesity model at 3 mg/kg, po measured for 18 hrs ChEMBL. 20933410

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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