Detailed information for compound 78682

Basic information

Technical information
  • TDR Targets ID: 78682
  • Name: 3-amino-N-[(3R)-1-[[4-[2-(2-benzyltetrazol-5- yl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H -1-benzazepin-3-yl]-3-methylbutanamide
  • MW: 599.725 | Formula: C36H37N7O2
  • H donors: 2 H acceptors: 5 LogP: 5.79 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(CC(N)(C)C)N[C@@H]1CCc2c(N(C1=O)Cc1ccc(cc1)c1ccccc1c1nnn(n1)Cc1ccccc1)cccc2
  • InChi: 1S/C36H37N7O2/c1-36(2,37)22-33(44)38-31-21-20-28-12-6-9-15-32(28)42(35(31)45)23-26-16-18-27(19-17-26)29-13-7-8-14-30(29)34-39-41-43(40-34)24-25-10-4-3-5-11-25/h3-19,31H,20-24,37H2,1-2H3,(H,38,44)/t31-/m1/s1
  • InChiKey: MPVBFVMTEILDFI-WJOKGBTCSA-N  

Network

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Synonyms

  • 3-amino-N-[(3R)-1-[[4-[2-(2-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methyl-butanamide
  • 3-amino-N-[(3R)-1-[[4-[2-(2-benzyl-5-tetrazolyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
  • 3-azanyl-3-methyl-N-[(3R)-2-oxo-1-[[4-[2-[2-(phenylmethyl)-1,2,3,4-tetrazol-5-yl]phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
  • 3-amino-N-[(3R)-1-[4-[2-(2-benzyltetrazol-5-yl)phenyl]benzyl]-2-keto-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methyl-butyramide
  • 3-amino-3-methyl-N-[(3R)-2-oxo-1-[[4-[2-[2-(phenylmethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
  • 3-amino-3-methyl-N-[(3R)-2-oxo-1-[[4-[2-[2-(phenylmethyl)-5-tetrazolyl]phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
  • 3-amino-N-[(3R)-1-[4-[2-[2-(benzyl)tetrazol-5-yl]phenyl]benzyl]-2-keto-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methyl-butyramide
  • 3-amino-3-methyl-N-[(3R)-2-oxo-1-[[4-[2-[2-(phenylmethyl)-1,2,3,4-tetrazol-5-yl]phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide

Targets

Known targets for this compound

No curated genes were found associated with this compound

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) hypothetical protein 0.0178 0.6643 0.6643
Brugia malayi hypothetical protein 0.0078 0.2504 0.2504
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.0418 1
Echinococcus granulosus geminin 0.0182 0.6833 0.9975
Schistosoma mansoni hypothetical protein 0.0078 0.2504 0.3665
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0017 0 0.5
Echinococcus granulosus jun protein 0.0183 0.685 1
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.0418 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0418 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0418 1
Schistosoma mansoni hypothetical protein 0.0182 0.6833 1
Leishmania major hypothetical protein, conserved 0.0027 0.0418 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0418 1
Brugia malayi MH2 domain containing protein 0.0128 0.4606 0.4606
Echinococcus multilocularis jun protein 0.0183 0.685 1
Schistosoma mansoni hypothetical protein 0.0148 0.5435 0.7955
Brugia malayi hypothetical protein 0.0027 0.0418 0.0418
Entamoeba histolytica hypothetical protein 0.0078 0.2504 0.5
Echinococcus multilocularis geminin 0.0182 0.6833 0.9975
Brugia malayi bZIP transcription factor family protein 0.0183 0.685 0.685
Brugia malayi hypothetical protein 0.0143 0.5228 0.5228
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0183 0.685 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0078 0.2504 0.3656
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0078 0.2504 0.3656
Entamoeba histolytica hypothetical protein 0.0078 0.2504 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0418 1
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.0418 1
Schistosoma mansoni jun-related protein 0.0148 0.5435 0.7955
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0183 0.685 1
Loa Loa (eye worm) transcription factor SMAD2 0.0128 0.4606 0.4606
Entamoeba histolytica hypothetical protein 0.0078 0.2504 0.5
Onchocerca volvulus 0.0259 1 1
Schistosoma mansoni transcription factor LCR-F1 0.0078 0.2504 0.3665
Entamoeba histolytica hypothetical protein 0.0078 0.2504 0.5
Loa Loa (eye worm) pax transcription factor protein 2 0.0259 1 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0418 0.0418
Schistosoma mansoni hypothetical protein 0.0182 0.6833 1
Brugia malayi hypothetical protein 0.0017 0.0021 0.0021
Loa Loa (eye worm) MH2 domain-containing protein 0.0128 0.4606 0.4606

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 1 uM In vitro effective dose for the growth hormone(GH) release in rat pituitary cells ChEMBL. No reference

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

No literature references available for this target.

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