Detailed information for compound 500963

Basic information

Technical information
  • TDR Targets ID: 500963
  • Name: N-[4-[1'-(methylaminomethyl)spiro[3,5-dihydro -2H-1-benzazepine-4,3'-cyclopentene]-1-carbon yl]phenyl]-2-phenylbenzamide
  • MW: 541.682 | Formula: C36H35N3O2
  • H donors: 2 H acceptors: 2 LogP: 6.21 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CNCC1=CC2(CC1)CCN(c1c(C2)cccc1)C(=O)c1ccc(cc1)NC(=O)c1ccccc1c1ccccc1
  • InChi: 1S/C36H35N3O2/c1-37-25-26-19-20-36(23-26)21-22-39(33-14-8-5-11-29(33)24-36)35(41)28-15-17-30(18-16-28)38-34(40)32-13-7-6-12-31(32)27-9-3-2-4-10-27/h2-18,23,37H,19-22,24-25H2,1H3,(H,38,40)
  • InChiKey: SYCWDKXMBHMKEH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[4-[1'-(methylaminomethyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1-carbonyl]phenyl]-2-phenyl-benzamide
  • N-[4-[[1'-(methylaminomethyl)-1-spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]yl]-oxomethyl]phenyl]-2-phenylbenzamide
  • N-[4-[1'-(methylaminomethyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1-yl]carbonylphenyl]-2-phenyl-benzamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens arginine vasopressin receptor 2 Starlite/ChEMBL References
Homo sapiens arginine vasopressin receptor 1A 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
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Onchocerca volvulus 0.0079 0.6243 0.5
Echinococcus granulosus jun protein 0.01 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.01 1 1
Brugia malayi hypothetical protein 0.0079 0.6243 0.6243
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.01 1 1
Loa Loa (eye worm) hypothetical protein 0.0098 0.952 0.5
Schistosoma mansoni jun-related protein 0.0082 0.6723 1
Schistosoma mansoni hypothetical protein 0.0082 0.6723 1
Echinococcus multilocularis jun protein 0.01 1 1
Entamoeba histolytica hypothetical protein 0.0043 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 18 nM Displacement of [3H]-Arg-vasopressin from human recombinant vasopressin V1a receptor expressed in HEK293 cells ChEMBL. 17942308
IC50 (binding) = 18 nM Displacement of [3H]-Arg-vasopressin from human recombinant vasopressin V1a receptor expressed in HEK293 cells ChEMBL. 17942308
IC50 (binding) = 44 nM Displacement of [3H]-Arg-vasopressin from human recombinant vasopressin V2 receptor expressed in HEK293 cells ChEMBL. 17942308
IC50 (binding) = 44 nM Displacement of [3H]-Arg-vasopressin from human recombinant vasopressin V2 receptor expressed in HEK293 cells ChEMBL. 17942308
IC50 (functional) = 630 nM Antagonist activity at human vasopressin V1a receptor expressed in HEK293 cells assessed as inhibition of Arg-vasopressin-induced intracllular calcium level ChEMBL. 17942308
IC50 (functional) = 630 nM Antagonist activity at human vasopressin V1a receptor expressed in HEK293 cells assessed as inhibition of Arg-vasopressin-induced intracllular calcium level ChEMBL. 17942308
IC50 (functional) = 1800 nM Antagonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as inhibition of Arg-vasopressin-induced cAMP levels ChEMBL. 17942308
IC50 (functional) = 1800 nM Antagonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as inhibition of Arg-vasopressin-induced cAMP levels ChEMBL. 17942308

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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