Detailed information for compound 1425262

Basic information

Technical information
  • TDR Targets ID: 1425262
  • Name: (2-amino-2-oxoethyl) 4-(2-oxo-2-phenylacetyl) benzoate
  • MW: 311.289 | Formula: C17H13NO5
  • H donors: 1 H acceptors: 4 LogP: 1.71 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)COC(=O)c1ccc(cc1)C(=O)C(=O)c1ccccc1
  • InChi: 1S/C17H13NO5/c18-14(19)10-23-17(22)13-8-6-12(7-9-13)16(21)15(20)11-4-2-1-3-5-11/h1-9H,10H2,(H2,18,19)
  • InChiKey: PKUACVZSCIVJOZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2-amino-2-oxo-ethyl) 4-(2-oxo-2-phenyl-acetyl)benzoate
  • 4-(1,2-dioxo-2-phenylethyl)benzoic acid (2-amino-2-oxoethyl) ester
  • 4-(2-keto-2-phenyl-acetyl)benzoic acid (2-amino-2-keto-ethyl) ester
  • (2-amino-2-oxo-ethyl) 4-(2-oxo-2-phenyl-ethanoyl)benzoate
  • SMR000342659
  • ZINC03341691
  • T0518-4421
  • MLS000516526

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens l(3)mbt-like 1 (Drosophila) Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Lethal(3)malignant brain tumor-like 3 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Lethal(3)malignant brain tumor-like 4 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0066 0.0283 0.0471
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0186 0.439 1
Trypanosoma cruzi hypothetical protein, conserved 0.0057 0 0.5
Schistosoma mansoni myelin transcription factor 1 myt1 0.0066 0.0283 0.0273
Loa Loa (eye worm) MH2 domain-containing protein 0.0119 0.2094 0.4758
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0186 0.439 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0547 0.0928
Echinococcus multilocularis histone acetyltransferase MYST2 0.0066 0.0283 0.0471
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0186 0.439 0.5
Echinococcus granulosus histone acetyltransferase MYST2 0.0066 0.0283 0.0471
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0186 0.439 1
Brugia malayi MH2 domain containing protein 0.0119 0.2094 0.4758
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0547 0.0537
Loa Loa (eye worm) hypothetical protein 0.0066 0.0283 0.0622
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0227 0.5794 1
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0066 0.0283 0.0622
Trypanosoma cruzi hypothetical protein, conserved 0.0057 0 0.5
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0547 1
Onchocerca volvulus 0.0186 0.439 1
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0547 0.5
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0066 0.0283 0.0471
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0547 0.0537
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0186 0.439 0.5
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0057 0 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0186 0.439 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0547 0.0928
Loa Loa (eye worm) transcription factor SMAD2 0.0119 0.2094 0.4758
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0186 0.439 1
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0186 0.439 1
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0186 0.439 1
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0129 0.2434 1
Loa Loa (eye worm) MBCTL1 0.0066 0.0283 0.0622
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0227 0.5794 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0186 0.439 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0186 0.439 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0186 0.439 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.1413 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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