Detailed information for compound 58815

Basic information

Technical information
  • TDR Targets ID: 58815
  • Name: 2-[(3S)-3-[[(2R)-1-ethoxy-1-oxo-3-phenylsulfa nylpropan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1- benzazepin-1-yl]acetic acid
  • MW: 442.528 | Formula: C23H26N2O5S
  • H donors: 2 H acceptors: 4 LogP: 1.15 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)[C@@H](N[C@H]1CCc2c(N(C1=O)CC(=O)O)cccc2)CSc1ccccc1
  • InChi: 1S/C23H26N2O5S/c1-2-30-23(29)19(15-31-17-9-4-3-5-10-17)24-18-13-12-16-8-6-7-11-20(16)25(22(18)28)14-21(26)27/h3-11,18-19,24H,2,12-15H2,1H3,(H,26,27)/t18-,19-/m0/s1
  • InChiKey: DGPRMEPFNWGGKJ-OALUTQOASA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(3S)-3-[[(1R)-2-ethoxy-2-oxo-1-(phenylsulfanylmethyl)ethyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
  • 2-[(3S)-3-[[(1R)-2-ethoxy-2-oxo-1-[(phenylthio)methyl]ethyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
  • 2-[(3S)-3-[[(2R)-1-ethoxy-1-oxo-3-phenylsulfanyl-propan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]ethanoic acid
  • 2-[(3S)-3-[[(1R)-2-ethoxy-2-keto-1-[(phenylthio)methyl]ethyl]amino]-2-keto-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid

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
Brugia malayi N-terminal motif family protein 0.0179 0.0733 0.0733
Schistosoma mansoni shikimate-kinase 0.0102 0.0387 0.105
Schistosoma mansoni hypothetical protein 0.0197 0.0816 0.2558
Loa Loa (eye worm) hypothetical protein 0.0035 0.0088 0.0088
Leishmania major hypothetical protein, conserved 0.0035 0.0088 1
Brugia malayi beta-lactamase 0.0035 0.0088 0.0088
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.0102 0.0387 1
Loa Loa (eye worm) hypothetical protein 0.2244 1 1
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0088 0.5
Trypanosoma cruzi carbohydrate kinase, thermoresistant glucokinase, putative 0.0102 0.0387 1
Brugia malayi Latrophilin receptor protein 2 0.0197 0.0816 0.0816
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0088 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.0088 0.0259
Mycobacterium ulcerans hypothetical protein 0.0035 0.0088 0.0259
Mycobacterium ulcerans lipase LipD 0.0035 0.0088 0.0259
Loa Loa (eye worm) hypothetical protein 0.0197 0.0816 0.0816
Loa Loa (eye worm) hypothetical protein 0.0035 0.0088 0.0088
Trypanosoma cruzi hypothetical protein, conserved 0.0102 0.0387 1
Echinococcus multilocularis microtubule associated protein 2 0.0669 0.2932 0.3556
Mycobacterium ulcerans beta-lactamase 0.0035 0.0088 0.0259
Mycobacterium tuberculosis Shikimate kinase AroK (SK) 0.0775 0.3409 1
Loa Loa (eye worm) hypothetical protein 0.0179 0.0733 0.0733
Echinococcus granulosus microtubule associated protein 2 0.0669 0.2932 0.3556
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0088 0.228
Loa Loa (eye worm) beta-lactamase 0.0035 0.0088 0.0088
Loa Loa (eye worm) hypothetical protein 0.0035 0.0088 0.0088
Echinococcus multilocularis carbohydrate kinase, thermoresistant glucokinase 0.0102 0.0387 0.0373
Mycobacterium ulcerans shikimate kinase 0.0775 0.3409 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0197 0.0816 0.0909
Mycobacterium ulcerans gluconate kinase 0.0102 0.0387 0.1135
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.0088 0.0259
Brugia malayi Calcitonin receptor-like protein seb-1 0.0624 0.273 0.273
Echinococcus granulosus GPCR family 2 0.0197 0.0816 0.0909
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0197 0.0816 0.0816
Loa Loa (eye worm) hypothetical protein 0.0035 0.0088 0.0088
Loa Loa (eye worm) hypothetical protein 0.0035 0.0088 0.0088
Brugia malayi beta-lactamase family protein 0.0035 0.0088 0.0088
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0088 0.5
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0179 0.0733 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0088 0.0088
Schistosoma mansoni hypothetical protein 0.0197 0.0816 0.2558
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0226 0.0943 0.2575
Schistosoma mansoni hypothetical protein 0.0427 0.1844 0.6173
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0088 0.5
Echinococcus granulosus carbohydrate kinase thermoresistant glucokinase 0.0102 0.0387 0.0373
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0088 0.0088
Brugia malayi Cytochrome P450 family protein 0.0026 0.0046 0.0046
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.1818 0.8086 1
Schistosoma mansoni microtubule-associated protein tau 0.0669 0.2932 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0026 0.0046 0.0046
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0088 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0197 0.0816 0.0816
Schistosoma mansoni hypothetical protein 0.0197 0.0816 0.2558
Echinococcus multilocularis GPCR, family 2 0.0197 0.0816 0.0909
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0624 0.273 0.273
Schistosoma mansoni hypothetical protein 0.0197 0.0816 0.2558
Mycobacterium leprae Shikimate kinase AroK (SK) 0.0775 0.3409 1
Loa Loa (eye worm) hypothetical protein 0.0427 0.1844 0.1844
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.1818 0.8086 1
Trichomonas vaginalis esterase, putative 0.0035 0.0088 0.5
Brugia malayi beta-lactamase family protein 0.0035 0.0088 0.0088
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0088 0.5
Chlamydia trachomatis shikimate kinase 0.0775 0.3409 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0088 0.228
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0088 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0088 0.0088
Brugia malayi latrophilin 2 splice variant baaae 0.0427 0.1844 0.1844
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0197 0.0816 0.0909
Echinococcus granulosus thermoresistant glucokinase family carbohydrate 0.0102 0.0387 0.0373

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) ND 0 nM In vitro inhibitory activity against Angiotensin I converting enzyme ChEMBL. 2999394

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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