Detailed information for compound 371376

Basic information

Technical information
  • TDR Targets ID: 371376
  • Name: 2-[6-(3-cyanophenyl)-1'-(oxan-4-yl)spiro[3,4- dihydroisoquinoline-1,4'-piperidine]-2-yl]-N- (3,5-dichlorophenyl)acetamide
  • MW: 589.555 | Formula: C33H34Cl2N4O2
  • H donors: 1 H acceptors: 2 LogP: 6.09 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#Cc1cccc(c1)c1ccc2c(c1)CCN(C12CCN(CC1)C1CCOCC1)CC(=O)Nc1cc(Cl)cc(c1)Cl
  • InChi: 1S/C33H34Cl2N4O2/c34-27-18-28(35)20-29(19-27)37-32(40)22-39-11-6-26-17-25(24-3-1-2-23(16-24)21-36)4-5-31(26)33(39)9-12-38(13-10-33)30-7-14-41-15-8-30/h1-5,16-20,30H,6-15,22H2,(H,37,40)
  • InChiKey: QLUBIGHSHIXEAX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[6-(3-cyanophenyl)-1'-tetrahydropyran-4-yl-spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide
  • 2-[6-(3-cyanophenyl)-1'-(4-tetrahydropyranyl)-2-spiro[3,4-dihydroisoquinoline-1,4'-piperidine]yl]-N-(3,5-dichlorophenyl)acetamide
  • 2-[6-(3-cyanophenyl)-1'-(oxan-4-yl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)ethanamide

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
Brugia malayi Hemopexin family protein 0.0342 0.2829 0.5372
Loa Loa (eye worm) hypothetical protein 0.0241 0.1811 0.2582
Onchocerca volvulus 0.0342 0.2829 0.3431
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0199 0.1385 0.3497
Plasmodium vivax serine-repeat antigen 4 (SERA) 0.016 0.0996 1
Mycobacterium leprae PROBABLE HYDROLASE 0.0293 0.2342 0.5
Loa Loa (eye worm) matrixin family protein 0.0534 0.4778 0.8954
Onchocerca volvulus Matrix metalloproteinase homolog 0.0534 0.4778 1
Mycobacterium ulcerans hydrolase 0.0293 0.2342 0.5
Brugia malayi Matrixin family protein 0.0583 0.5266 1
Brugia malayi Matrixin family protein 0.0241 0.1811 0.3438
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0876 0.8234 0.7872
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0876 0.8234 0.8127
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0293 0.2342 0.4447
Schistosoma mansoni peptidyl-glycine monooxygenase 0.023 0.1697 0.4905
Loa Loa (eye worm) hypothetical protein 0.0293 0.2342 0.3722
Brugia malayi Matrixin family protein 0.0241 0.1811 0.3438
Loa Loa (eye worm) hypothetical protein 0.023 0.1697 0.2339
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.1051 1 1
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0241 0.1811 0.5415
Loa Loa (eye worm) hypothetical protein 0.0241 0.1811 0.2582
Onchocerca volvulus Matrilysin homolog 0.0534 0.4778 1
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.023 0.1697 0.1197
Schistosoma mansoni hypothetical protein 0.0342 0.2829 1
Mycobacterium tuberculosis Possible exported protein 0.0493 0.4362 1
Toxoplasma gondii hypothetical protein 0.0156 0.0953 0.5
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.023 0.1697 0.3223
Loa Loa (eye worm) hypothetical protein 0.0241 0.1811 0.2582
Loa Loa (eye worm) matrix metalloproteinase 0.0241 0.1811 0.2582
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0122 0.0608 0.1154
Loa Loa (eye worm) matrixin family protein 0.0583 0.5266 1
Brugia malayi Matrixin family protein 0.0241 0.1811 0.3438
Brugia malayi Matrixin family protein 0.0241 0.1811 0.3438

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 16 nM Binding affinity to human MCHR1 ChEMBL. 16824753
Ki (binding) = 16 nM Binding affinity to human MCHR1 ChEMBL. 16824753

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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