Detailed information for compound 66660

Basic information

Technical information
  • TDR Targets ID: 66660
  • Name: 2-amino-N-[(3R)-1-[[4-[2-[(benzylcarbamoylami no)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dih ydro-3H-1-benzazepin-3-yl]-2-methylpropanamid e
  • MW: 589.727 | Formula: C36H39N5O3
  • H donors: 4 H acceptors: 3 LogP: 4.29 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(NCc1ccccc1)NCc1ccccc1c1ccc(cc1)CN1C(=O)[C@@H](CCc2c1cccc2)NC(=O)C(N)(C)C
  • InChi: 1S/C36H39N5O3/c1-36(2,37)34(43)40-31-21-20-28-12-7-9-15-32(28)41(33(31)42)24-26-16-18-27(19-17-26)30-14-8-6-13-29(30)23-39-35(44)38-22-25-10-4-3-5-11-25/h3-19,31H,20-24,37H2,1-2H3,(H,40,43)(H2,38,39,44)/t31-/m1/s1
  • InChiKey: TYUBDZBJEJPQFY-WJOKGBTCSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-amino-N-[(3R)-1-[[4-[2-[(benzylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methyl-propanamide
  • 2-amino-N-[(3R)-1-[[4-[2-[[[(benzylamino)-oxomethyl]amino]methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide
  • 2-azanyl-2-methyl-N-[(3R)-2-oxo-1-[[4-[2-[(phenylmethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
  • 2-amino-N-[(3R)-1-[4-[2-[(benzylcarbamoylamino)methyl]phenyl]benzyl]-2-keto-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methyl-propionamide
  • 2-amino-2-methyl-N-[(3R)-2-oxo-1-[[4-[2-[(phenylmethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
  • 2-amino-2-methyl-N-[(3R)-2-oxo-1-[[4-[2-[[[oxo-(phenylmethylamino)methyl]amino]methyl]phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide

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
Trichomonas vaginalis glucosylceramidase, putative 0.0251 0.1047 0.3402
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0049 0.0109 0.0225
Schistosoma mansoni amidase 0.0104 0.0364 0.746
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0251 0.1047 0.2169
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0049 0.0109 0.2226
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.0153 1
Trichomonas vaginalis glucosylceramidase, putative 0.0173 0.0686 0.2058
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0049 0.0109 0.2226
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.0131 0.0301
Echinococcus granulosus tar DNA binding protein 0.0131 0.0488 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.063 0.2816 1
Loa Loa (eye worm) TAR-binding protein 0.0131 0.0488 0.1011
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0049 0.0109 0.0225
Trichomonas vaginalis glucosylceramidase, putative 0.0164 0.0645 0.1904
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0049 0.0109 0.0249
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.063 0.2816 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0308 0.1314 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0049 0.0109 0.0225
Echinococcus granulosus mitogen activated protein kinase 3 0.0055 0.0134 0.2746
Loa Loa (eye worm) hypothetical protein 0.0129 0.0479 0.0993
Brugia malayi MAP kinase sur-1 0.0055 0.0134 0.0278
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0049 0.0109 0.2226
Brugia malayi RNA binding protein 0.0131 0.0488 0.1011
Trichomonas vaginalis glucosylceramidase, putative 0.0164 0.0645 0.1904
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0049 0.0109 0.0225
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0131 0.2689
Echinococcus multilocularis tar DNA binding protein 0.0131 0.0488 0.1119
Echinococcus multilocularis thyroid hormone receptor alpha 0.0049 0.0109 0.0249
Schistosoma mansoni coup transcription factor 0.0049 0.0109 0.2226
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.0131 0.0301
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0049 0.0109 0.0249
Echinococcus granulosus FTZ F1 alpha 0.0049 0.0109 0.2226
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0054 0.0131 0.0272
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0049 0.0109 0.0225
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.063 0.2816 1
Schistosoma mansoni nuclear hormone receptor 0.0049 0.0109 0.2226
Giardia lamblia Fructose-bisphosphate aldolase 0.063 0.2816 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0109 0.0225
Brugia malayi RNA recognition motif domain containing protein 0.0131 0.0488 0.1011
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0049 0.0109 0.0249
Schistosoma mansoni steroid hormone receptor ad4bp 0.0049 0.0109 0.2226
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0251 0.1047 0.2169
Brugia malayi nuclear hormone receptor 0.0049 0.0109 0.0225
Schistosoma mansoni fatty-acid amide hydrolase 0.0104 0.0364 0.746
Loa Loa (eye worm) hypothetical protein 0.0049 0.0109 0.0225
Onchocerca volvulus Huntingtin homolog 0.0129 0.0479 0.0766
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0049 0.0109 0.2226
Trypanosoma brucei protein kinase, putative 0.0055 0.0134 0.5
Schistosoma mansoni tar DNA-binding protein 0.0131 0.0488 1
Schistosoma mansoni retinoic acid receptor RXR 0.0049 0.0109 0.2226
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0131 0.0488 0.1011
Schistosoma mansoni thyroid hormone receptor 0.0049 0.0109 0.2226
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0153 0.3135
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0055 0.0134 0.0278
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0049 0.0109 0.2226
Loa Loa (eye worm) steroid hormone receptor 0.0049 0.0109 0.0225
Trichomonas vaginalis glucosylceramidase, putative 0.0251 0.1047 0.3402
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0131 0.2689
Brugia malayi TAR-binding protein 0.0131 0.0488 0.1011
Schistosoma mansoni tar DNA-binding protein 0.0131 0.0488 1
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0153 0.3135
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.063 0.2816 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0109 0.0225
Trichomonas vaginalis glucosylceramidase, putative 0.0164 0.0645 0.1904
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0049 0.0109 0.2226
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0049 0.0109 0.0225
Loa Loa (eye worm) hypothetical protein 0.0104 0.0364 0.0755
Onchocerca volvulus Huntingtin homolog 0.0129 0.0479 0.0766
Loa Loa (eye worm) hypothetical protein 0.0049 0.0109 0.0225
Echinococcus multilocularis mitogen activated protein kinase 3 0.0055 0.0134 0.0307
Onchocerca volvulus Glucosylceramidase homolog 0.0164 0.0645 0.1108
Schistosoma mansoni thyroid hormone receptor 0.0049 0.0109 0.2226
Trichomonas vaginalis glucosylceramidase, putative 0.0251 0.1047 0.3402
Trichomonas vaginalis glucosylceramidase, putative 0.0164 0.0645 0.1904
Schistosoma mansoni serine/threonine protein kinase 0.0055 0.0134 0.2746
Brugia malayi Nuclear hormone receptor-like 1 0.0049 0.0109 0.0225
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0055 0.0134 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0055 0.0134 0.5
Loa Loa (eye worm) hypothetical protein 0.1037 0.4716 0.9775
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0049 0.0109 0.0225
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0049 0.0109 0.0225
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.063 0.2816 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0049 0.0109 0.2226
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0308 0.1314 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0049 0.0109 0.0225
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0049 0.0109 0.0225
Brugia malayi photoreceptor-specific nuclear receptor 0.0049 0.0109 0.0225
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.0131 0.2689
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0049 0.0109 0.0225
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0104 0.0364 0.0835
Brugia malayi nuclear hormone receptor 0.1061 0.4825 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0131 0.2689
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0049 0.0109 0.0225
Trichomonas vaginalis glucosylceramidase, putative 0.0251 0.1047 0.3402
Schistosoma mansoni tar DNA-binding protein 0.0131 0.0488 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0049 0.0109 0.0225
Loa Loa (eye worm) hypothetical protein 0.0049 0.0109 0.0225
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.063 0.2816 1
Trichomonas vaginalis glucosylceramidase, putative 0.0251 0.1047 0.3402
Trichomonas vaginalis glucosylceramidase, putative 0.0251 0.1047 0.3402
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0049 0.0109 0.0225
Loa Loa (eye worm) hypothetical protein 0.0129 0.0479 0.0993
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0049 0.0109 0.2226
Loa Loa (eye worm) hypothetical protein 0.0049 0.0109 0.0225
Echinococcus granulosus fatty acid amide hydrolase 1 0.0104 0.0364 0.746
Echinococcus multilocularis ecdysone induced protein 78C 0.0049 0.0109 0.0249
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0308 0.1314 1
Trichomonas vaginalis glucosylceramidase, putative 0.0164 0.0645 0.1904
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0054 0.0131 0.0272
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.063 0.2816 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.063 0.2816 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0049 0.0109 0.2226
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.0131 0.2689
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0104 0.0364 0.0835
Schistosoma mansoni RAR-like nuclear receptor 0.0049 0.0109 0.2226
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0049 0.0109 0.2226
Brugia malayi hypothetical protein 0.0129 0.0479 0.0993
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0049 0.0109 0.0225
Loa Loa (eye worm) nuclear receptor nhr-7B 0.1061 0.4825 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0049 0.0109 0.0249
Loa Loa (eye worm) hypothetical protein 0.0049 0.0109 0.0225
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0049 0.0109 0.0225
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.1087 0.4947 1
Trichomonas vaginalis glucosylceramidase, putative 0.0173 0.0686 0.2058
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0049 0.0109 0.0225
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0049 0.0109 0.0225
Brugia malayi Steroid receptor seven-up type 2 0.0049 0.0109 0.0225
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0055 0.0134 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0049 0.0109 0.2226
Echinococcus granulosus fatty acid amide hydrolase 1 0.0104 0.0364 0.746
Trichomonas vaginalis glucosylceramidase, putative 0.0164 0.0645 0.1904
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0055 0.0134 0.5
Schistosoma mansoni tar DNA-binding protein 0.0131 0.0488 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.063 0.2816 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0109 0.0225
Brugia malayi nuclear receptor NHR-88 0.0049 0.0109 0.0225
Schistosoma mansoni tar DNA-binding protein 0.0131 0.0488 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0961 0.4362 1
Echinococcus multilocularis FTZ F1 alpha 0.0049 0.0109 0.0249
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.063 0.2816 0.5
Treponema pallidum fructose-bisphosphate aldolase 0.063 0.2816 0.5
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.0153 1
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0153 0.3135
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0049 0.0109 0.0249
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0049 0.0109 0.0225
Trichomonas vaginalis glucosylceramidase, putative 0.0164 0.0645 0.1904
Brugia malayi steroid hormone receptor 0.0049 0.0109 0.0225
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0049 0.0109 0.2226
Loa Loa (eye worm) RNA binding protein 0.0131 0.0488 0.1011
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0153 0.0351
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0049 0.0109 0.0249
Echinococcus granulosus mitogen activated protein kinase 0.0055 0.0134 0.2746
Echinococcus multilocularis mitogen activated protein kinase 0.0055 0.0134 0.0307
Brugia malayi ecdysteroid receptor 0.0049 0.0109 0.0225
Echinococcus granulosus ecdysone induced protein 78C 0.0049 0.0109 0.2226
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0049 0.0109 0.0225
Trichomonas vaginalis conserved hypothetical protein 0.0514 0.2274 0.7978
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0049 0.0109 0.2226
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0055 0.0134 0.5
Brugia malayi amidase 0.0104 0.0364 0.0755

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 390 nM In vitro growth hormone (GH) releasing activity of the compound in rat primary pituitary cells. ChEMBL. 9572898

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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